1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutylindazole-3-carboxamide

C33H39N5O2 — CID 121362912

IUPAC1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutylindazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN)c2ccccc12
InChIInChI=1S/C33H39N5O2/c1-3-5-19-36(20-6-4-2)33(40)31-27-15-9-11-17-29(27)38(35-31)30-18-12-10-16-28(30)32(39)37-23-25-14-8-7-13-24(25)21-26(37)22-34/h7-18,26H,3-6,19-23,34H2,1-2H3/t26-/m0/s1
InChIKeySUZZJXNVDFZCDB-SANMLTNESA-N
MW537.71 g/mol
LogP5.59
Rot. Bonds10

About 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutylindazole-3-carboxamide

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutylindazole-3-carboxamide (PubChem CID 121362912) has the molecular formula C33H39N5O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutylindazole-3-carboxamide
PubChem CID121362912
Molecular FormulaC33H39N5O2
Molecular Weight537.71 g/mol
Exact Mass537.31
IUPAC Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutylindazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN)c2ccccc12
InChIInChI=1S/C33H39N5O2/c1-3-5-19-36(20-6-4-2)33(40)31-27-15-9-11-17-29(27)38(35-31)30-18-12-10-16-28(30)32(39)37-23-25-14-8-7-13-24(25)21-26(37)22-34/h7-18,26H,3-6,19-23,34H2,1-2H3/t26-/m0/s1
InChIKeySUZZJXNVDFZCDB-SANMLTNESA-N
XLogP5.59
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 55.59
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]phenyl]-N,N-dibutylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutylindazole-3-carboxamide (CID 121362912) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutylindazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN)c2ccccc12.
What is the InChIKey of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutylindazole-3-carboxamide?
The InChIKey is SUZZJXNVDFZCDB-SANMLTNESA-N. The full InChI is InChI=1S/C33H39N5O2/c1-3-5-19-36(20-6-4-2)33(40)31-27-15-9-11-17-29(27)38(35-31)30-18-12-10-16-28(30)32(39)37-23-25-14-8-7-13-24(25)21-26(37)22-34/h7-18,26H,3-6,19-23,34H2,1-2H3/t26-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutylindazole-3-carboxamide?
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutylindazole-3-carboxamide has a molecular weight of 537.71 g/mol, XLogP of 5.59, 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]phenyl]-N,N-dibutylindazole-3-carboxamide is sourced from PubChem (CID 121362912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).