(1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol

C21H24N4O2 — CID 167616631

IUPAC(1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol
SMILESC=Nc1cccn1[C@H]1[C@H](O)[C@H](O)[C@@]2(CCc3ccn4c(C)cnc4c3)C[C@H]12
InChIInChI=1S/C21H24N4O2/c1-13-12-23-17-10-14(6-9-24(13)17)5-7-21-11-15(21)18(19(26)20(21)27)25-8-3-4-16(25)22-2/h3-4,6,8-10,12,15,18-20,26-27H,2,5,7,11H2,1H3/t15-,18-,19+,20+,21+/m1/s1
InChIKeyLVKMUXKQIXXJPW-MKCNHSFFSA-N
MW364.45 g/mol
LogP2.69
Rot. Bonds5

About (1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol

(1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 167616631) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID167616631
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol
SMILESC=Nc1cccn1[C@H]1[C@H](O)[C@H](O)[C@@]2(CCc3ccn4c(C)cnc4c3)C[C@H]12
InChIInChI=1S/C21H24N4O2/c1-13-12-23-17-10-14(6-9-24(13)17)5-7-21-11-15(21)18(19(26)20(21)27)25-8-3-4-16(25)22-2/h3-4,6,8-10,12,15,18-20,26-27H,2,5,7,11H2,1H3/t15-,18-,19+,20+,21+/m1/s1
InChIKeyLVKMUXKQIXXJPW-MKCNHSFFSA-N
XLogP2.69
TPSA75.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol 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 (1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol (CID 167616631) is (1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol is C=Nc1cccn1[C@H]1[C@H](O)[C@H](O)[C@@]2(CCc3ccn4c(C)cnc4c3)C[C@H]12.
What is the InChIKey of (1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is LVKMUXKQIXXJPW-MKCNHSFFSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-13-12-23-17-10-14(6-9-24(13)17)5-7-21-11-15(21)18(19(26)20(21)27)25-8-3-4-16(25)22-2/h3-4,6,8-10,12,15,18-20,26-27H,2,5,7,11H2,1H3/t15-,18-,19+,20+,21+/m1/s1.
What are the key properties of (1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol?
(1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 364.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5S)-4-[2-(methylideneamino)pyrrol-1-yl]-1-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 167616631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).