N-[(2-cyanophenyl)methyl]-N-(1H-indazol-6-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-nitrophenyl]pyrrole-3-carboxamide

C43H40N8O5 — CID 168969758

IUPACN-[(2-cyanophenyl)methyl]-N-(1H-indazol-6-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-nitrophenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(Cc2ccccc2C#N)c2ccc3cn[nH]c3c2)cc(-c2cc([N+](=O)[O-])ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C43H40N8O5/c1-28-38(43(53)49(26-33-10-6-4-8-30(33)23-44)34-12-11-31-24-45-46-40(31)21-34)22-41(47(28)2)39-20-35(51(54)55)13-14-37(39)42(52)50-25-32-9-5-3-7-29(32)19-36(50)27-48-15-17-56-18-16-48/h3-14,20-22,24,36H,15-19,25-27H2,1-2H3,(H,45,46)/t36-/m0/s1
InChIKeyOBPJKDVGJOIQTO-BHVANESWSA-N
MW748.84 g/mol
LogP6.40
Rot. Bonds9

About N-[(2-cyanophenyl)methyl]-N-(1H-indazol-6-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-nitrophenyl]pyrrole-3-carboxamide

N-[(2-cyanophenyl)methyl]-N-(1H-indazol-6-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-nitrophenyl]pyrrole-3-carboxamide (PubChem CID 168969758) has the molecular formula C43H40N8O5 and a molecular weight of 748.84 g/mol. Its IUPAC name is N-[(2-cyanophenyl)methyl]-N-(1H-indazol-6-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-nitrophenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-cyanophenyl)methyl]-N-(1H-indazol-6-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-nitrophenyl]pyrrole-3-carboxamide
PubChem CID168969758
Molecular FormulaC43H40N8O5
Molecular Weight748.84 g/mol
Exact Mass748.31
IUPAC NameN-[(2-cyanophenyl)methyl]-N-(1H-indazol-6-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-nitrophenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(Cc2ccccc2C#N)c2ccc3cn[nH]c3c2)cc(-c2cc([N+](=O)[O-])ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C43H40N8O5/c1-28-38(43(53)49(26-33-10-6-4-8-30(33)23-44)34-12-11-31-24-45-46-40(31)21-34)22-41(47(28)2)39-20-35(51(54)55)13-14-37(39)42(52)50-25-32-9-5-3-7-29(32)19-36(50)27-48-15-17-56-18-16-48/h3-14,20-22,24,36H,15-19,25-27H2,1-2H3,(H,45,46)/t36-/m0/s1
InChIKeyOBPJKDVGJOIQTO-BHVANESWSA-N
XLogP6.40
TPSA153.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.84
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyanophenyl)methyl]-N-(1H-indazol-6-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-nitrophenyl]pyrrole-3-carboxamide?
The IUPAC name of N-[(2-cyanophenyl)methyl]-N-(1H-indazol-6-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-nitrophenyl]pyrrole-3-carboxamide (CID 168969758) is N-[(2-cyanophenyl)methyl]-N-(1H-indazol-6-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-nitrophenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[(2-cyanophenyl)methyl]-N-(1H-indazol-6-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-nitrophenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[(2-cyanophenyl)methyl]-N-(1H-indazol-6-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-nitrophenyl]pyrrole-3-carboxamide is Cc1c(C(=O)N(Cc2ccccc2C#N)c2ccc3cn[nH]c3c2)cc(-c2cc([N+](=O)[O-])ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.
What is the InChIKey of N-[(2-cyanophenyl)methyl]-N-(1H-indazol-6-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-nitrophenyl]pyrrole-3-carboxamide?
The InChIKey is OBPJKDVGJOIQTO-BHVANESWSA-N. The full InChI is InChI=1S/C43H40N8O5/c1-28-38(43(53)49(26-33-10-6-4-8-30(33)23-44)34-12-11-31-24-45-46-40(31)21-34)22-41(47(28)2)39-20-35(51(54)55)13-14-37(39)42(52)50-25-32-9-5-3-7-29(32)19-36(50)27-48-15-17-56-18-16-48/h3-14,20-22,24,36H,15-19,25-27H2,1-2H3,(H,45,46)/t36-/m0/s1.
What are the key properties of N-[(2-cyanophenyl)methyl]-N-(1H-indazol-6-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-nitrophenyl]pyrrole-3-carboxamide?
N-[(2-cyanophenyl)methyl]-N-(1H-indazol-6-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-nitrophenyl]pyrrole-3-carboxamide has a molecular weight of 748.84 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyanophenyl)methyl]-N-(1H-indazol-6-yl)-1,2-dimethyl-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-nitrophenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 168969758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).