1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrrole-3-carboxamide;hydrochloride

C31H41ClN4O2 — CID 121362668

IUPAC1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrrole-3-carboxamide;hydrochloride
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN)c1.Cl
InChIInChI=1S/C31H40N4O2.ClH/c1-4-6-16-33(17-7-5-2)30(36)26-18-23(3)34(22-26)29-15-11-10-14-28(29)31(37)35-21-25-13-9-8-12-24(25)19-27(35)20-32;/h8-15,18,22,27H,4-7,16-17,19-21,32H2,1-3H3;1H/t27-;/m0./s1
InChIKeyJSUBOIPCMNFZKF-YCBFMBTMSA-N
MW537.15 g/mol
LogP5.78
Rot. Bonds10

About 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrrole-3-carboxamide;hydrochloride

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrrole-3-carboxamide;hydrochloride (PubChem CID 121362668) has the molecular formula C31H41ClN4O2 and a molecular weight of 537.15 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrrole-3-carboxamide;hydrochloride
PubChem CID121362668
Molecular FormulaC31H41ClN4O2
Molecular Weight537.15 g/mol
Exact Mass536.29
IUPAC Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrrole-3-carboxamide;hydrochloride
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN)c1.Cl
InChIInChI=1S/C31H40N4O2.ClH/c1-4-6-16-33(17-7-5-2)30(36)26-18-23(3)34(22-26)29-15-11-10-14-28(29)31(37)35-21-25-13-9-8-12-24(25)19-27(35)20-32;/h8-15,18,22,27H,4-7,16-17,19-21,32H2,1-3H3;1H/t27-;/m0./s1
InChIKeyJSUBOIPCMNFZKF-YCBFMBTMSA-N
XLogP5.78
TPSA71.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.15
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrrole-3-carboxamide;hydrochloride?
The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrrole-3-carboxamide;hydrochloride (CID 121362668) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrrole-3-carboxamide;hydrochloride is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN)c1.Cl.
What is the InChIKey of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrrole-3-carboxamide;hydrochloride?
The InChIKey is JSUBOIPCMNFZKF-YCBFMBTMSA-N. The full InChI is InChI=1S/C31H40N4O2.ClH/c1-4-6-16-33(17-7-5-2)30(36)26-18-23(3)34(22-26)29-15-11-10-14-28(29)31(37)35-21-25-13-9-8-12-24(25)19-27(35)20-32;/h8-15,18,22,27H,4-7,16-17,19-21,32H2,1-3H3;1H/t27-;/m0./s1.
What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrrole-3-carboxamide;hydrochloride?
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrrole-3-carboxamide;hydrochloride has a molecular weight of 537.15 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 121362668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).