(3S)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C29H32N4O3 — CID 90654677

IUPAC(3S)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccccc1N1CCN(Cc2ccc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)cc2)CC1
InChIInChI=1S/C29H32N4O3/c1-36-27-9-5-4-8-25(27)32-16-14-31(15-17-32)19-21-10-12-22(13-11-21)29(35)33-20-24-7-3-2-6-23(24)18-26(33)28(30)34/h2-13,26H,14-20H2,1H3,(H2,30,34)/t26-/m0/s1
InChIKeyBFCGJLIUTSLZTF-SANMLTNESA-N
MW484.60 g/mol
LogP3.07
Rot. Bonds6

About (3S)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 90654677) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is (3S)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID90654677
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name(3S)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccccc1N1CCN(Cc2ccc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)cc2)CC1
InChIInChI=1S/C29H32N4O3/c1-36-27-9-5-4-8-25(27)32-16-14-31(15-17-32)19-21-10-12-22(13-11-21)29(35)33-20-24-7-3-2-6-23(24)18-26(33)28(30)34/h2-13,26H,14-20H2,1H3,(H2,30,34)/t26-/m0/s1
InChIKeyBFCGJLIUTSLZTF-SANMLTNESA-N
XLogP3.07
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 90654677) is (3S)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccccc1N1CCN(Cc2ccc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)cc2)CC1.
What is the InChIKey of (3S)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BFCGJLIUTSLZTF-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N4O3/c1-36-27-9-5-4-8-25(27)32-16-14-31(15-17-32)19-21-10-12-22(13-11-21)29(35)33-20-24-7-3-2-6-23(24)18-26(33)28(30)34/h2-13,26H,14-20H2,1H3,(H2,30,34)/t26-/m0/s1.
What are the key properties of (3S)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 90654677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).