(18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide

C31H35N3O2 — CID 130286133

IUPAC(18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide
SMILESCOc1ccc(N(C)C(=O)[C@@H]2Cc3cccc(c3)CCCCc3[nH]c4ccccc4c3CCN2)cc1
InChIInChI=1S/C31H35N3O2/c1-34(24-14-16-25(36-2)17-15-24)31(35)30-21-23-10-7-9-22(20-23)8-3-5-12-29-27(18-19-32-30)26-11-4-6-13-28(26)33-29/h4,6-7,9-11,13-17,20,30,32-33H,3,5,8,12,18-19,21H2,1-2H3/t30-/m0/s1
InChIKeyPXVDTHKPALNCMY-PMERELPUSA-N
MW481.64 g/mol
LogP5.46
Rot. Bonds3

About (18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide

(18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide (PubChem CID 130286133) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is (18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide.

Molecular Properties

Compound Name(18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide
PubChem CID130286133
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name(18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide
SMILESCOc1ccc(N(C)C(=O)[C@@H]2Cc3cccc(c3)CCCCc3[nH]c4ccccc4c3CCN2)cc1
InChIInChI=1S/C31H35N3O2/c1-34(24-14-16-25(36-2)17-15-24)31(35)30-21-23-10-7-9-22(20-23)8-3-5-12-29-27(18-19-32-30)26-11-4-6-13-28(26)33-29/h4,6-7,9-11,13-17,20,30,32-33H,3,5,8,12,18-19,21H2,1-2H3/t30-/m0/s1
InChIKeyPXVDTHKPALNCMY-PMERELPUSA-N
XLogP5.46
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide with MolForge

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Related Compounds

(17S)-15-hydroxy-N-(4-methoxyphenyl)-N-methyl-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxamide
CID 130286854
(17S)-N-(4-methoxyphenyl)-N-methyl-3,3,15-trioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaene-17-carboxamide
CID 76901025
iodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide
CID 144667938
3-methoxy-N-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzamide
CID 113097324
(17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide
CID 76901577
(4S)-N-(4-methoxyphenyl)-N-methyl-6-oxo-18-thia-5,15-diazapentacyclo[18.3.1.02,4.08,16.09,14]tetracosa-1(23),8(16),9,11,13,20(24),21-heptaene-4-carboxamide
CID 146974224
(17S)-17-[(4-methoxy-N-methylanilino)methyl]-3,3-dioxo-3λ6-thia-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(22),5(13),7,9,11,19(23),20-heptaen-15-one
CID 130286880
N-methoxy-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 169084126
2,6-dimethoxy-N-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzamide
CID 113097327
N-[2-(4-methoxyphenyl)ethyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 27548310
anisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 142183147
methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
CID 156599856

Frequently Asked Questions

What is the IUPAC name of (18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide?
The IUPAC name of (18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide (CID 130286133) is (18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide.
What is the SMILES notation for (18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide?
The canonical SMILES for (18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide is COc1ccc(N(C)C(=O)[C@@H]2Cc3cccc(c3)CCCCc3[nH]c4ccccc4c3CCN2)cc1.
What is the InChIKey of (18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide?
The InChIKey is PXVDTHKPALNCMY-PMERELPUSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-34(24-14-16-25(36-2)17-15-24)31(35)30-21-23-10-7-9-22(20-23)8-3-5-12-29-27(18-19-32-30)26-11-4-6-13-28(26)33-29/h4,6-7,9-11,13-17,20,30,32-33H,3,5,8,12,18-19,21H2,1-2H3/t30-/m0/s1.
What are the key properties of (18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide?
(18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide has a molecular weight of 481.64 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-N-(4-methoxyphenyl)-N-methyl-7,17-diazatetracyclo[18.3.1.06,14.08,13]tetracosa-1(24),6(14),8,10,12,20,22-heptaene-18-carboxamide is sourced from PubChem (CID 130286133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).