(3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide

C13H19N5O3 — CID 125216177

IUPAC(3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
SMILESCn1ccnc1C(=O)N[C@@H]1CN(C(N)=O)[C@H]2CCCO[C@@H]12
InChIInChI=1S/C13H19N5O3/c1-17-5-4-15-11(17)12(19)16-8-7-18(13(14)20)9-3-2-6-21-10(8)9/h4-5,8-10H,2-3,6-7H2,1H3,(H2,14,20)(H,16,19)/t8-,9+,10+/m1/s1
InChIKeyAVPDVFJVWVJSDF-UTLUCORTSA-N
MW293.33 g/mol
LogP-0.54
Rot. Bonds2

About (3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide

(3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide (PubChem CID 125216177) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is (3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
PubChem CID125216177
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name(3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
SMILESCn1ccnc1C(=O)N[C@@H]1CN(C(N)=O)[C@H]2CCCO[C@@H]12
InChIInChI=1S/C13H19N5O3/c1-17-5-4-15-11(17)12(19)16-8-7-18(13(14)20)9-3-2-6-21-10(8)9/h4-5,8-10H,2-3,6-7H2,1H3,(H2,14,20)(H,16,19)/t8-,9+,10+/m1/s1
InChIKeyAVPDVFJVWVJSDF-UTLUCORTSA-N
XLogP-0.54
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide 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-[2-(1-Methylimidazol-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]urea
CID 75451372
N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 97379097
N-[[(1R,3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide
CID 97459850
N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide
CID 97459851
N-[[(1R,3aR,7aR)-5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide
CID 97459852
(3R,3aS,7aR)-N,N-diethyl-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97460287
(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460310
2-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 45501909
N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023137
1-[(2R,3S)-2-ethyloxolan-3-yl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-ylmethyl)urea
CID 164636529
N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-morpholin-4-ylacetamide
CID 128995278
N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155831397

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
The IUPAC name of (3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide (CID 125216177) is (3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide.
What is the SMILES notation for (3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
The canonical SMILES for (3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide is Cn1ccnc1C(=O)N[C@@H]1CN(C(N)=O)[C@H]2CCCO[C@@H]12.
What is the InChIKey of (3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
The InChIKey is AVPDVFJVWVJSDF-UTLUCORTSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-17-5-4-15-11(17)12(19)16-8-7-18(13(14)20)9-3-2-6-21-10(8)9/h4-5,8-10H,2-3,6-7H2,1H3,(H2,14,20)(H,16,19)/t8-,9+,10+/m1/s1.
What are the key properties of (3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
(3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide has a molecular weight of 293.33 g/mol, XLogP of -0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aS)-3-[(1-methylimidazole-2-carbonyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide is sourced from PubChem (CID 125216177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).