1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

C31H41N5O2 — CID 44564608

IUPAC1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2cccc(C)c2C(=O)N2Cc3ccccc3C[C@H]2CN)n1
InChIInChI=1S/C31H41N5O2/c1-5-7-16-34(17-8-6-2)30(37)27-18-23(4)36(33-27)28-15-11-12-22(3)29(28)31(38)35-21-25-14-10-9-13-24(25)19-26(35)20-32/h9-15,18,26H,5-8,16-17,19-21,32H2,1-4H3/t26-/m0/s1
InChIKeyUYNJORKAXXWQBH-SANMLTNESA-N
MW515.70 g/mol
LogP5.06
Rot. Bonds10

About 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (PubChem CID 44564608) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
PubChem CID44564608
Molecular FormulaC31H41N5O2
Molecular Weight515.70 g/mol
Exact Mass515.33
IUPAC Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2cccc(C)c2C(=O)N2Cc3ccccc3C[C@H]2CN)n1
InChIInChI=1S/C31H41N5O2/c1-5-7-16-34(17-8-6-2)30(37)27-18-23(4)36(33-27)28-15-11-12-22(3)29(28)31(38)35-21-25-14-10-9-13-24(25)19-26(35)20-32/h9-15,18,26H,5-8,16-17,19-21,32H2,1-4H3/t26-/m0/s1
InChIKeyUYNJORKAXXWQBH-SANMLTNESA-N
XLogP5.06
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (CID 44564608) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2cccc(C)c2C(=O)N2Cc3ccccc3C[C@H]2CN)n1.
What is the InChIKey of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The InChIKey is UYNJORKAXXWQBH-SANMLTNESA-N. The full InChI is InChI=1S/C31H41N5O2/c1-5-7-16-34(17-8-6-2)30(37)27-18-23(4)36(33-27)28-15-11-12-22(3)29(28)31(38)35-21-25-14-10-9-13-24(25)19-26(35)20-32/h9-15,18,26H,5-8,16-17,19-21,32H2,1-4H3/t26-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide has a molecular weight of 515.70 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 44564608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).