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

C38H45N5O5 — CID 71617598

IUPAC1-[5-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2cc(OCC(=O)Nc3ccccc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H45N5O5/c1-4-6-19-41(20-7-5-2)38(47)34-21-27(3)43(40-34)35-23-32(48-26-36(45)39-30-15-9-8-10-16-30)17-18-33(35)37(46)42-24-29-14-12-11-13-28(29)22-31(42)25-44/h8-18,21,23,31,44H,4-7,19-20,22,24-26H2,1-3H3,(H,39,45)/t31-/m0/s1
InChIKeyCXDYBFCXFIFMTL-HKBQPEDESA-N
MW651.81 g/mol
LogP5.80
Rot. Bonds14

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

1-[5-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (PubChem CID 71617598) has the molecular formula C38H45N5O5 and a molecular weight of 651.81 g/mol. Its IUPAC name is 1-[5-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[5-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
PubChem CID71617598
Molecular FormulaC38H45N5O5
Molecular Weight651.81 g/mol
Exact Mass651.34
IUPAC Name1-[5-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2cc(OCC(=O)Nc3ccccc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H45N5O5/c1-4-6-19-41(20-7-5-2)38(47)34-21-27(3)43(40-34)35-23-32(48-26-36(45)39-30-15-9-8-10-16-30)17-18-33(35)37(46)42-24-29-14-12-11-13-28(29)22-31(42)25-44/h8-18,21,23,31,44H,4-7,19-20,22,24-26H2,1-3H3,(H,39,45)/t31-/m0/s1
InChIKeyCXDYBFCXFIFMTL-HKBQPEDESA-N
XLogP5.80
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[5-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (CID 71617598) is 1-[5-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[5-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[5-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2cc(OCC(=O)Nc3ccccc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of 1-[5-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The InChIKey is CXDYBFCXFIFMTL-HKBQPEDESA-N. The full InChI is InChI=1S/C38H45N5O5/c1-4-6-19-41(20-7-5-2)38(47)34-21-27(3)43(40-34)35-23-32(48-26-36(45)39-30-15-9-8-10-16-30)17-18-33(35)37(46)42-24-29-14-12-11-13-28(29)22-31(42)25-44/h8-18,21,23,31,44H,4-7,19-20,22,24-26H2,1-3H3,(H,39,45)/t31-/m0/s1.
What are the key properties of 1-[5-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
1-[5-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide has a molecular weight of 651.81 g/mol, XLogP of 5.80, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-anilino-2-oxoethoxy)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71617598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).