1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide

C38H44ClN5O5 — CID 71617714

IUPAC1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(OCC(=O)Nc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIInChI=1S/C38H44ClN5O5/c1-4-6-19-42(20-7-5-2)38(48)36-35(39)26(3)44(41-36)33-18-17-31(49-25-34(46)40-29-15-9-8-10-16-29)22-32(33)37(47)43-23-28-14-12-11-13-27(28)21-30(43)24-45/h8-18,22,30,45H,4-7,19-21,23-25H2,1-3H3,(H,40,46)/t30-/m0/s1
InChIKeyGECKBHZMGQUMTR-PMERELPUSA-N
MW686.25 g/mol
LogP6.45
Rot. Bonds14

About 1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide

1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide (PubChem CID 71617714) has the molecular formula C38H44ClN5O5 and a molecular weight of 686.25 g/mol. Its IUPAC name is 1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
PubChem CID71617714
Molecular FormulaC38H44ClN5O5
Molecular Weight686.25 g/mol
Exact Mass685.30
IUPAC Name1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(OCC(=O)Nc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIInChI=1S/C38H44ClN5O5/c1-4-6-19-42(20-7-5-2)38(48)36-35(39)26(3)44(41-36)33-18-17-31(49-25-34(46)40-29-15-9-8-10-16-29)22-32(33)37(47)43-23-28-14-12-11-13-27(28)21-30(43)24-45/h8-18,22,30,45H,4-7,19-21,23-25H2,1-3H3,(H,40,46)/t30-/m0/s1
InChIKeyGECKBHZMGQUMTR-PMERELPUSA-N
XLogP6.45
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.25
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide (CID 71617714) is 1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(OCC(=O)Nc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl.
What is the InChIKey of 1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
The InChIKey is GECKBHZMGQUMTR-PMERELPUSA-N. The full InChI is InChI=1S/C38H44ClN5O5/c1-4-6-19-42(20-7-5-2)38(48)36-35(39)26(3)44(41-36)33-18-17-31(49-25-34(46)40-29-15-9-8-10-16-29)22-32(33)37(47)43-23-28-14-12-11-13-27(28)21-30(43)24-45/h8-18,22,30,45H,4-7,19-21,23-25H2,1-3H3,(H,40,46)/t30-/m0/s1.
What are the key properties of 1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide has a molecular weight of 686.25 g/mol, XLogP of 6.45, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71617714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).