7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one

C26H27N5O4 — CID 163427907

IUPAC7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one
SMILESC[C@]1(CCc2ccc3cc4c(nc3c2)NC(=O)CO4)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H27N5O4/c1-26(12-19(22(33)23(26)34)31-9-6-16-17(27)5-8-28-25(16)31)7-4-14-2-3-15-11-20-24(29-18(15)10-14)30-21(32)13-35-20/h2-3,5-6,8-11,19,22-23,33-34H,4,7,12-13H2,1H3,(H2,27,28)(H,29,30,32)/t19-,22+,23+,26+/m1/s1
InChIKeyWKHVWLMBECIWBW-LKTOMVFGSA-N
MW473.53 g/mol
LogP2.80
Rot. Bonds4

About 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one

7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one (PubChem CID 163427907) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one.

Molecular Properties

Compound Name7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one
PubChem CID163427907
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one
SMILESC[C@]1(CCc2ccc3cc4c(nc3c2)NC(=O)CO4)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H27N5O4/c1-26(12-19(22(33)23(26)34)31-9-6-16-17(27)5-8-28-25(16)31)7-4-14-2-3-15-11-20-24(29-18(15)10-14)30-21(32)13-35-20/h2-3,5-6,8-11,19,22-23,33-34H,4,7,12-13H2,1H3,(H2,27,28)(H,29,30,32)/t19-,22+,23+,26+/m1/s1
InChIKeyWKHVWLMBECIWBW-LKTOMVFGSA-N
XLogP2.80
TPSA135.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-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

(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol
CID 158070095
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol
CID 160671087
(1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol;(2R,3S,4R,5R)-2-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)thiolane-3,4-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol;(2R,3S,4R,5R)-2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)thiolane-3,4-diol;(1S,2R,3S,5S)-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol
CID 161342172
(1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol
CID 161335904
(1S,2R,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(difluoromethyl)cyclopentane-1,2-diol
CID 158042552
(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol
CID 166484584
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2R)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 138712553
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol
CID 155176206
(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-4-methylidenecyclopentane-1,2-diol
CID 158074286
7-[5-[2-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]quinolin-7-yl)ethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155362922
7-sulfanyl-4H-[1,4]oxazino[3,2-b]quinolin-3-one
CID 155176000
8-(2,2-dimethylpropyl)-4H-[1,4]oxazino[3,2-b]quinolin-3-one
CID 166974019

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one?
The IUPAC name of 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one (CID 163427907) is 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one.
What is the SMILES notation for 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one?
The canonical SMILES for 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one is C[C@]1(CCc2ccc3cc4c(nc3c2)NC(=O)CO4)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one?
The InChIKey is WKHVWLMBECIWBW-LKTOMVFGSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-26(12-19(22(33)23(26)34)31-9-6-16-17(27)5-8-28-25(16)31)7-4-14-2-3-15-11-20-24(29-18(15)10-14)30-21(32)13-35-20/h2-3,5-6,8-11,19,22-23,33-34H,4,7,12-13H2,1H3,(H2,27,28)(H,29,30,32)/t19-,22+,23+,26+/m1/s1.
What are the key properties of 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one?
7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one has a molecular weight of 473.53 g/mol, XLogP of 2.80, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one is sourced from PubChem (CID 163427907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).