(4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one

C30H38ClN5O5 — CID 155170105

IUPAC(4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one
SMILESCCCCCOc1cc(N2CC[C@H](C)N(Cc3ccnc4c3c(Cl)cn4CC(=O)N3CC(O)C3)C2=O)ccc1OC
InChIInChI=1S/C30H38ClN5O5/c1-4-5-6-13-41-26-14-22(7-8-25(26)40-3)35-12-10-20(2)36(30(35)39)15-21-9-11-32-29-28(21)24(31)18-34(29)19-27(38)33-16-23(37)17-33/h7-9,11,14,18,20,23,37H,4-6,10,12-13,15-17,19H2,1-3H3/t20-/m0/s1
InChIKeyOLKMIVQBWFLTFO-FQEVSTJZSA-N
MW584.12 g/mol
LogP4.69
Rot. Bonds11

About (4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one

(4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one (PubChem CID 155170105) has the molecular formula C30H38ClN5O5 and a molecular weight of 584.12 g/mol. Its IUPAC name is (4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one
PubChem CID155170105
Molecular FormulaC30H38ClN5O5
Molecular Weight584.12 g/mol
Exact Mass583.26
IUPAC Name(4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one
SMILESCCCCCOc1cc(N2CC[C@H](C)N(Cc3ccnc4c3c(Cl)cn4CC(=O)N3CC(O)C3)C2=O)ccc1OC
InChIInChI=1S/C30H38ClN5O5/c1-4-5-6-13-41-26-14-22(7-8-25(26)40-3)35-12-10-20(2)36(30(35)39)15-21-9-11-32-29-28(21)24(31)18-34(29)19-27(38)33-16-23(37)17-33/h7-9,11,14,18,20,23,37H,4-6,10,12-13,15-17,19H2,1-3H3/t20-/m0/s1
InChIKeyOLKMIVQBWFLTFO-FQEVSTJZSA-N
XLogP4.69
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.12
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-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

1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one
CID 155170024
2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide
CID 155704477
methyl 3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxoimidazolidin-1-yl]methyl]benzoate
CID 155169840
2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide
CID 155169906
1-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one
CID 155170069
2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid
CID 155704476
3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile
CID 155170068
[2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid
CID 155170041
(2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124655
3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 27603981
3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 18561952
4-methoxy-3-pentoxybenzamide
CID 82041442

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one?
The IUPAC name of (4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one (CID 155170105) is (4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one.
What is the SMILES notation for (4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one?
The canonical SMILES for (4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one is CCCCCOc1cc(N2CC[C@H](C)N(Cc3ccnc4c3c(Cl)cn4CC(=O)N3CC(O)C3)C2=O)ccc1OC.
What is the InChIKey of (4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one?
The InChIKey is OLKMIVQBWFLTFO-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H38ClN5O5/c1-4-5-6-13-41-26-14-22(7-8-25(26)40-3)35-12-10-20(2)36(30(35)39)15-21-9-11-32-29-28(21)24(31)18-34(29)19-27(38)33-16-23(37)17-33/h7-9,11,14,18,20,23,37H,4-6,10,12-13,15-17,19H2,1-3H3/t20-/m0/s1.
What are the key properties of (4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one?
(4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one has a molecular weight of 584.12 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one is sourced from PubChem (CID 155170105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).