(7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C24H27N5O2 — CID 90035107

IUPAC(7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESC=CC[C@H]1CNC(=O)c2cc(-c3cccc4nc(C)c(NC(C=C)CCO)nc34)[nH]c21
InChIInChI=1S/C24H27N5O2/c1-4-7-15-13-25-24(31)18-12-20(28-21(15)18)17-8-6-9-19-22(17)29-23(14(3)26-19)27-16(5-2)10-11-30/h4-6,8-9,12,15-16,28,30H,1-2,7,10-11,13H2,3H3,(H,25,31)(H,27,29)/t15-,16?/m0/s1
InChIKeyQQASPCBCPKSREG-VYRBHSGPSA-N
MW417.51 g/mol
LogP3.69
Rot. Bonds8

About (7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

(7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 90035107) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name(7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID90035107
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESC=CC[C@H]1CNC(=O)c2cc(-c3cccc4nc(C)c(NC(C=C)CCO)nc34)[nH]c21
InChIInChI=1S/C24H27N5O2/c1-4-7-15-13-25-24(31)18-12-20(28-21(15)18)17-8-6-9-19-22(17)29-23(14(3)26-19)27-16(5-2)10-11-30/h4-6,8-9,12,15-16,28,30H,1-2,7,10-11,13H2,3H3,(H,25,31)(H,27,29)/t15-,16?/m0/s1
InChIKeyQQASPCBCPKSREG-VYRBHSGPSA-N
XLogP3.69
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S)-2-[3-[[(2S)-1-hydroxybut-3-en-2-yl]amino]-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 90035274
2-[2-methyl-3-(2-methylbut-3-en-2-ylamino)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 90035175
(7S)-2-(3-fluoro-2-methylquinoxalin-5-yl)-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 90035219
(7S)-2-[2-methyl-3-(2-methylprop-2-enylsulfanyl)quinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 90035231
7-but-2-ynyl-2-[3-(but-2-ynylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 144566559
7-[(2R)-4-azido-2-methylbutyl]-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 90035100
7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 90035119
(9R,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
CID 90058756
(9S,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
CID 90058814
2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 144566495
(11E)-12,16-dimethyl-14-thia-3,7,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one
CID 144566506
(9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one
CID 90058782

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of (7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 90035107) is (7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for (7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for (7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is C=CC[C@H]1CNC(=O)c2cc(-c3cccc4nc(C)c(NC(C=C)CCO)nc34)[nH]c21.
What is the InChIKey of (7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is QQASPCBCPKSREG-VYRBHSGPSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-4-7-15-13-25-24(31)18-12-20(28-21(15)18)17-8-6-9-19-22(17)29-23(14(3)26-19)27-16(5-2)10-11-30/h4-6,8-9,12,15-16,28,30H,1-2,7,10-11,13H2,3H3,(H,25,31)(H,27,29)/t15-,16?/m0/s1.
What are the key properties of (7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
(7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 417.51 g/mol, XLogP of 3.69, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[3-(5-hydroxypent-1-en-3-ylamino)-2-methylquinoxalin-5-yl]-7-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 90035107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).