2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate

C32H34ClN5O7 — CID 138493994

IUPAC2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate
SMILESC=C(O)[C@H]1OC[C@H](Oc2nc3nc(-c4ccc(-c5ccc(NC(=O)OCCN6CCOCC6)cc5)cc4)c(Cl)cc3[nH]2)C[C@@H]1O
InChIInChI=1S/C32H34ClN5O7/c1-19(39)29-27(40)16-24(18-44-29)45-31-35-26-17-25(33)28(36-30(26)37-31)22-4-2-20(3-5-22)21-6-8-23(9-7-21)34-32(41)43-15-12-38-10-13-42-14-11-38/h2-9,17,24,27,29,39-40H,1,10-16,18H2,(H,34,41)(H,35,36,37)/t24-,27+,29-/m1/s1
InChIKeyQIRJMVOKCWTONL-PZFKOMAXSA-N
MW636.11 g/mol
LogP4.79
Rot. Bonds9

About 2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate

2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate (PubChem CID 138493994) has the molecular formula C32H34ClN5O7 and a molecular weight of 636.11 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate
PubChem CID138493994
Molecular FormulaC32H34ClN5O7
Molecular Weight636.11 g/mol
Exact Mass635.21
IUPAC Name2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate
SMILESC=C(O)[C@H]1OC[C@H](Oc2nc3nc(-c4ccc(-c5ccc(NC(=O)OCCN6CCOCC6)cc5)cc4)c(Cl)cc3[nH]2)C[C@@H]1O
InChIInChI=1S/C32H34ClN5O7/c1-19(39)29-27(40)16-24(18-44-29)45-31-35-26-17-25(33)28(36-30(26)37-31)22-4-2-20(3-5-22)21-6-8-23(9-7-21)34-32(41)43-15-12-38-10-13-42-14-11-38/h2-9,17,24,27,29,39-40H,1,10-16,18H2,(H,34,41)(H,35,36,37)/t24-,27+,29-/m1/s1
InChIKeyQIRJMVOKCWTONL-PZFKOMAXSA-N
XLogP4.79
TPSA151.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.11
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate?
The IUPAC name of 2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate (CID 138493994) is 2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate.
What is the SMILES notation for 2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate?
The canonical SMILES for 2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate is C=C(O)[C@H]1OC[C@H](Oc2nc3nc(-c4ccc(-c5ccc(NC(=O)OCCN6CCOCC6)cc5)cc4)c(Cl)cc3[nH]2)C[C@@H]1O.
What is the InChIKey of 2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate?
The InChIKey is QIRJMVOKCWTONL-PZFKOMAXSA-N. The full InChI is InChI=1S/C32H34ClN5O7/c1-19(39)29-27(40)16-24(18-44-29)45-31-35-26-17-25(33)28(36-30(26)37-31)22-4-2-20(3-5-22)21-6-8-23(9-7-21)34-32(41)43-15-12-38-10-13-42-14-11-38/h2-9,17,24,27,29,39-40H,1,10-16,18H2,(H,34,41)(H,35,36,37)/t24-,27+,29-/m1/s1.
What are the key properties of 2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate?
2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate has a molecular weight of 636.11 g/mol, XLogP of 4.79, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate is sourced from PubChem (CID 138493994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).