N,N-bis(4-chlorophenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide

C44H39Cl2N5O4 — CID 90646136

IUPACN,N-bis(4-chlorophenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-n2cc(C(=O)N(c4ccc(Cl)cc4)c4ccc(Cl)cc4)c4ccccc42)OCO3)CC1
InChIInChI=1S/C44H39Cl2N5O4/c1-47-18-20-48(21-19-47)26-35-22-29-6-2-3-7-30(29)25-49(35)43(52)37-23-41-42(55-28-54-41)24-40(37)50-27-38(36-8-4-5-9-39(36)50)44(53)51(33-14-10-31(45)11-15-33)34-16-12-32(46)13-17-34/h2-17,23-24,27,35H,18-22,25-26,28H2,1H3/t35-/m0/s1
InChIKeyIPGZKBJMVHXIPJ-DHUJRADRSA-N
MW772.73 g/mol
LogP8.46
Rot. Bonds7

About N,N-bis(4-chlorophenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide

N,N-bis(4-chlorophenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide (PubChem CID 90646136) has the molecular formula C44H39Cl2N5O4 and a molecular weight of 772.73 g/mol. Its IUPAC name is N,N-bis(4-chlorophenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide.

Molecular Properties

Compound NameN,N-bis(4-chlorophenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
PubChem CID90646136
Molecular FormulaC44H39Cl2N5O4
Molecular Weight772.73 g/mol
Exact Mass771.24
IUPAC NameN,N-bis(4-chlorophenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-n2cc(C(=O)N(c4ccc(Cl)cc4)c4ccc(Cl)cc4)c4ccccc42)OCO3)CC1
InChIInChI=1S/C44H39Cl2N5O4/c1-47-18-20-48(21-19-47)26-35-22-29-6-2-3-7-30(29)25-49(35)43(52)37-23-41-42(55-28-54-41)24-40(37)50-27-38(36-8-4-5-9-39(36)50)44(53)51(33-14-10-31(45)11-15-33)34-16-12-32(46)13-17-34/h2-17,23-24,27,35H,18-22,25-26,28H2,1H3/t35-/m0/s1
InChIKeyIPGZKBJMVHXIPJ-DHUJRADRSA-N
XLogP8.46
TPSA70.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.73
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-chlorophenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
The IUPAC name of N,N-bis(4-chlorophenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide (CID 90646136) is N,N-bis(4-chlorophenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide.
What is the SMILES notation for N,N-bis(4-chlorophenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
The canonical SMILES for N,N-bis(4-chlorophenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide is CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-n2cc(C(=O)N(c4ccc(Cl)cc4)c4ccc(Cl)cc4)c4ccccc42)OCO3)CC1.
What is the InChIKey of N,N-bis(4-chlorophenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
The InChIKey is IPGZKBJMVHXIPJ-DHUJRADRSA-N. The full InChI is InChI=1S/C44H39Cl2N5O4/c1-47-18-20-48(21-19-47)26-35-22-29-6-2-3-7-30(29)25-49(35)43(52)37-23-41-42(55-28-54-41)24-40(37)50-27-38(36-8-4-5-9-39(36)50)44(53)51(33-14-10-31(45)11-15-33)34-16-12-32(46)13-17-34/h2-17,23-24,27,35H,18-22,25-26,28H2,1H3/t35-/m0/s1.
What are the key properties of N,N-bis(4-chlorophenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
N,N-bis(4-chlorophenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide has a molecular weight of 772.73 g/mol, XLogP of 8.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-chlorophenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide is sourced from PubChem (CID 90646136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).