(4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide

C20H24N6O3 — CID 156586882

IUPAC(4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
SMILESN#Cc1c[nH]c(C(=O)N2CCO[C@@H]3CC[C@H](C(=O)NCCc4ncc[nH]4)C[C@H]32)c1
InChIInChI=1S/C20H24N6O3/c21-11-13-9-15(25-12-13)20(28)26-7-8-29-17-2-1-14(10-16(17)26)19(27)24-4-3-18-22-5-6-23-18/h5-6,9,12,14,16-17,25H,1-4,7-8,10H2,(H,22,23)(H,24,27)/t14-,16+,17+/m0/s1
InChIKeyXELVKYDUSREXAB-USXIJHARSA-N
MW396.45 g/mol
LogP0.98
Rot. Bonds5

About (4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide

(4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide (PubChem CID 156586882) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
PubChem CID156586882
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name(4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
SMILESN#Cc1c[nH]c(C(=O)N2CCO[C@@H]3CC[C@H](C(=O)NCCc4ncc[nH]4)C[C@H]32)c1
InChIInChI=1S/C20H24N6O3/c21-11-13-9-15(25-12-13)20(28)26-7-8-29-17-2-1-14(10-16(17)26)19(27)24-4-3-18-22-5-6-23-18/h5-6,9,12,14,16-17,25H,1-4,7-8,10H2,(H,22,23)(H,24,27)/t14-,16+,17+/m0/s1
InChIKeyXELVKYDUSREXAB-USXIJHARSA-N
XLogP0.98
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(1H-imidazol-2-yl)ethyl]oxane-2-carboxamide
CID 115747744
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-1H-pyrrole-3-carbonitrile
CID 127403442
N-[2-(1H-imidazol-2-yl)ethyl]-3-methyloxolane-2-carboxamide
CID 115735316
(4aR,6S,8aR)-4-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
CID 166624039
1-(cyclopropanecarbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]piperidine-3-carboxamide
CID 115620012
3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one
CID 166623846
5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 126439587
1-ethyl-N-[2-(1H-imidazol-2-yl)ethyl]piperidine-3-carboxamide
CID 119073659
4-butyl-N-[2-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 115649554
1-(2-hydroxyethyl)-N-[2-(1H-imidazol-2-yl)ethyl]piperidine-3-carboxamide
CID 118772758
3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid
CID 171321940
(1S,3S,4S)-N-[2-(1H-imidazol-2-yl)ethyl]-3-propoxy-4-(propylcarbamoylamino)cyclohexane-1-carboxamide
CID 155505586

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide (CID 156586882) is (4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide is N#Cc1c[nH]c(C(=O)N2CCO[C@@H]3CC[C@H](C(=O)NCCc4ncc[nH]4)C[C@H]32)c1.
What is the InChIKey of (4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The InChIKey is XELVKYDUSREXAB-USXIJHARSA-N. The full InChI is InChI=1S/C20H24N6O3/c21-11-13-9-15(25-12-13)20(28)26-7-8-29-17-2-1-14(10-16(17)26)19(27)24-4-3-18-22-5-6-23-18/h5-6,9,12,14,16-17,25H,1-4,7-8,10H2,(H,22,23)(H,24,27)/t14-,16+,17+/m0/s1.
What are the key properties of (4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
(4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-4-(4-cyano-1H-pyrrole-2-carbonyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 156586882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).