(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

C26H30N4O4 — CID 10226618

IUPAC(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C(NCCCN1CCOCC1)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C26H30N4O4/c31-26(27-8-3-9-30-10-12-32-13-11-30)21-15-19-18-4-1-2-5-20(18)28-25(19)24(29-21)17-6-7-22-23(14-17)34-16-33-22/h1-2,4-7,14,21,24,28-29H,3,8-13,15-16H2,(H,27,31)/t21-,24+/m1/s1
InChIKeyGJURITIEIXKEMQ-QPPBQGQZSA-N
MW462.55 g/mol
LogP2.34
Rot. Bonds6

About (1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 10226618) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID10226618
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C(NCCCN1CCOCC1)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C26H30N4O4/c31-26(27-8-3-9-30-10-12-32-13-11-30)21-15-19-18-4-1-2-5-20(18)28-25(19)24(29-21)17-6-7-22-23(14-17)34-16-33-22/h1-2,4-7,14,21,24,28-29H,3,8-13,15-16H2,(H,27,31)/t21-,24+/m1/s1
InChIKeyGJURITIEIXKEMQ-QPPBQGQZSA-N
XLogP2.34
TPSA87.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 58714355
(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(trideuteriomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 169434104
1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
CID 143079480
(1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 58714359
10-(1,3-benzodioxol-5-yl)-1-methyl-N-(2-morpholin-4-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide
CID 10278552
2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 73256135
(3Z,5R,7R)-7-(1,3-benzodioxol-5-yl)-3-[(Z)-but-2-enylidene]-2-methylidene-N-pentyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-5-carboxamide
CID 163534525
1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 168895281
1-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 91955471
2-[10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 73256065
1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 143547397
methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate
CID 10296596

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (CID 10226618) is (1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is O=C(NCCCN1CCOCC1)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1.
What is the InChIKey of (1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is GJURITIEIXKEMQ-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H30N4O4/c31-26(27-8-3-9-30-10-12-32-13-11-30)21-15-19-18-4-1-2-5-20(18)28-25(19)24(29-21)17-6-7-22-23(14-17)34-16-33-22/h1-2,4-7,14,21,24,28-29H,3,8-13,15-16H2,(H,27,31)/t21-,24+/m1/s1.
What are the key properties of (1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 10226618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).