N,N-dibutyl-4-chloro-1-[4-[6-(dimethylamino)-3-pyridinyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxy-4-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide

C109H129Cl3N16O11 — CID 159544729

About N,N-dibutyl-4-chloro-1-[4-[6-(dimethylamino)-3-pyridinyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxy-4-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-4-chloro-1-[4-[6-(dimethylamino)-3-pyridinyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxy-4-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159544729) has the molecular formula C109H129Cl3N16O11 and a molecular weight of 1945.69 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[4-[6-(dimethylamino)-3-pyridinyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxy-4-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-4-chloro-1-[4-[6-(dimethylamino)-3-pyridinyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxy-4-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 159544729
• Molecular Formula: C109H129Cl3N16O11
• Molecular Weight: 1945.69 g/mol
• Exact Mass: 1942.91
• IUPAC Name: N,N-dibutyl-4-chloro-1-[4-[6-(dimethylamino)-3-pyridinyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxy-4-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1nn(-c2ccc(-c3ccc(N(C)C)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl.CCCCN(CCCC)C(=O)c1nn(-c2ccc(-c3ccc(OC)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl.CCCCN(CCCC)C(=O)c1nn(-c2ccc(-c3ccncc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
• InChI: InChI=1S/C37H45ClN6O3.2C36H42ClN5O4/c1-6-8-18-42(19-9-7-2)37(47)35-34(38)25(3)44(40-35)32-16-14-27(28-15-17-33(39-22-28)41(4)5)21-31(32)36(46)43-23-29-13-11-10-12-26(29)20-30(43)24-45;1-5-7-17-40(18-8-6-2)36(45)34-33(37)24(3)42(39-34)31-15-13-26(27-14-16-32(46-4)38-21-27)20-30(31)35(44)41-22-28-12-10-9-11-25(28)19-29(41)23-43;1-5-7-17-40(18-8-6-2)36(45)34-33(37)24(3)42(39-34)31-14-13-26(29-15-16-38-21-32(29)46-4)20-30(31)35(44)41-22-27-12-10-9-11-25(27)19-28(41)23-43/h10-17,21-22,30,45H,6-9,18-20,23-24H2,1-5H3;9-16,20-21,29,43H,5-8,17-19,22-23H2,1-4H3;9-16,20-21,28,43H,5-8,17-19,22-23H2,1-4H3/t30-;29-;28-/m000/s1
• InChIKey: MEQRZOJRZZVXGY-YMAFSROSSA-N
• XLogP: 19.58
• TPSA: 296.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1945.69
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-1-[4-[6-(dimethylamino)-3-pyridinyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxy-4-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-4-chloro-1-[4-[6-(dimethylamino)-3-pyridinyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxy-4-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 159544729) is N,N-dibutyl-4-chloro-1-[4-[6-(dimethylamino)-3-pyridinyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxy-4-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-4-chloro-1-[4-[6-(dimethylamino)-3-pyridinyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxy-4-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-4-chloro-1-[4-[6-(dimethylamino)-3-pyridinyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxy-4-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(-c3ccc(N(C)C)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl.CCCCN(CCCC)C(=O)c1nn(-c2ccc(-c3ccc(OC)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl.CCCCN(CCCC)C(=O)c1nn(-c2ccc(-c3ccncc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl.

What is the InChIKey of N,N-dibutyl-4-chloro-1-[4-[6-(dimethylamino)-3-pyridinyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxy-4-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is MEQRZOJRZZVXGY-YMAFSROSSA-N. The full InChI is InChI=1S/C37H45ClN6O3.2C36H42ClN5O4/c1-6-8-18-42(19-9-7-2)37(47)35-34(38)25(3)44(40-35)32-16-14-27(28-15-17-33(39-22-28)41(4)5)21-31(32)36(46)43-23-29-13-11-10-12-26(29)20-30(43)24-45;1-5-7-17-40(18-8-6-2)36(45)34-33(37)24(3)42(39-34)31-15-13-26(27-14-16-32(46-4)38-21-27)20-30(31)35(44)41-22-28-12-10-9-11-25(28)19-29(41)23-43;1-5-7-17-40(18-8-6-2)36(45)34-33(37)24(3)42(39-34)31-14-13-26(29-15-16-38-21-32(29)46-4)20-30(31)35(44)41-22-27-12-10-9-11-25(27)19-28(41)23-43/h10-17,21-22,30,45H,6-9,18-20,23-24H2,1-5H3;9-16,20-21,29,43H,5-8,17-19,22-23H2,1-4H3;9-16,20-21,28,43H,5-8,17-19,22-23H2,1-4H3/t30-;29-;28-/m000/s1.

What are the key properties of N,N-dibutyl-4-chloro-1-[4-[6-(dimethylamino)-3-pyridinyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxy-4-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-4-chloro-1-[4-[6-(dimethylamino)-3-pyridinyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxy-4-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1945.69 g/mol, XLogP of 19.58, 36 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-4-chloro-1-[4-[6-(dimethylamino)-3-pyridinyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxy-4-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159544729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).