3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide

C43H48N3O3+ — CID 143765057

IUPAC3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)c(O)c1[C@]12CC[N+](C)(CC3CC3)C(C)C1(O)Cc1c([nH]c3ccccc13)C2
InChIInChI=1S/C43H47N3O3/c1-28-13-20-35(41(48)44-23-21-30-16-18-33(19-17-30)32-9-5-4-6-10-32)40(47)39(28)42-22-24-46(3,27-31-14-15-31)29(2)43(42,49)25-36-34-11-7-8-12-37(34)45-38(36)26-42/h4-13,16-20,29,31,45,49H,14-15,21-27H2,1-3H3,(H-,44,47,48)/p+1/t29?,42-,43?,46?/m1/s1
InChIKeyBBOJIIMRRSGGKT-HNUUZGTPSA-O
MW654.88 g/mol
LogP7.24
Rot. Bonds8

About 3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide

3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide (PubChem CID 143765057) has the molecular formula C43H48N3O3+ and a molecular weight of 654.88 g/mol. Its IUPAC name is 3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide
PubChem CID143765057
Molecular FormulaC43H48N3O3+
Molecular Weight654.88 g/mol
Exact Mass654.37
IUPAC Name3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)c(O)c1[C@]12CC[N+](C)(CC3CC3)C(C)C1(O)Cc1c([nH]c3ccccc13)C2
InChIInChI=1S/C43H47N3O3/c1-28-13-20-35(41(48)44-23-21-30-16-18-33(19-17-30)32-9-5-4-6-10-32)40(47)39(28)42-22-24-46(3,27-31-14-15-31)29(2)43(42,49)25-36-34-11-7-8-12-37(34)45-38(36)26-42/h4-13,16-20,29,31,45,49H,14-15,21-27H2,1-3H3,(H-,44,47,48)/p+1/t29?,42-,43?,46?/m1/s1
InChIKeyBBOJIIMRRSGGKT-HNUUZGTPSA-O
XLogP7.24
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide?
The IUPAC name of 3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide (CID 143765057) is 3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide?
The canonical SMILES for 3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide is Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)c(O)c1[C@]12CC[N+](C)(CC3CC3)C(C)C1(O)Cc1c([nH]c3ccccc13)C2.
What is the InChIKey of 3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide?
The InChIKey is BBOJIIMRRSGGKT-HNUUZGTPSA-O. The full InChI is InChI=1S/C43H47N3O3/c1-28-13-20-35(41(48)44-23-21-30-16-18-33(19-17-30)32-9-5-4-6-10-32)40(47)39(28)42-22-24-46(3,27-31-14-15-31)29(2)43(42,49)25-36-34-11-7-8-12-37(34)45-38(36)26-42/h4-13,16-20,29,31,45,49H,14-15,21-27H2,1-3H3,(H-,44,47,48)/p+1/t29?,42-,43?,46?/m1/s1.
What are the key properties of 3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide?
3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide has a molecular weight of 654.88 g/mol, XLogP of 7.24, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide is sourced from PubChem (CID 143765057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).