(4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride

C18H31Cl2N5O2 — CID 163334928

IUPAC(4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
SMILESCc1c(NC(=O)[C@H]2CC[C@H]3OCCN[C@@H]3C2)c(N2CCCC2)nn1C.Cl.Cl
InChIInChI=1S/C18H29N5O2.2ClH/c1-12-16(17(21-22(12)2)23-8-3-4-9-23)20-18(24)13-5-6-15-14(11-13)19-7-10-25-15;;/h13-15,19H,3-11H2,1-2H3,(H,20,24);2*1H/t13-,14+,15+;;/m0../s1
InChIKeyGJXRSOWOXOBJRT-ZFSDTUNKSA-N
MW420.39 g/mol
LogP2.27
Rot. Bonds3

About (4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride

(4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride (PubChem CID 163334928) has the molecular formula C18H31Cl2N5O2 and a molecular weight of 420.39 g/mol. Its IUPAC name is (4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
PubChem CID163334928
Molecular FormulaC18H31Cl2N5O2
Molecular Weight420.39 g/mol
Exact Mass419.19
IUPAC Name(4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
SMILESCc1c(NC(=O)[C@H]2CC[C@H]3OCCN[C@@H]3C2)c(N2CCCC2)nn1C.Cl.Cl
InChIInChI=1S/C18H29N5O2.2ClH/c1-12-16(17(21-22(12)2)23-8-3-4-9-23)20-18(24)13-5-6-15-14(11-13)19-7-10-25-15;;/h13-15,19H,3-11H2,1-2H3,(H,20,24);2*1H/t13-,14+,15+;;/m0../s1
InChIKeyGJXRSOWOXOBJRT-ZFSDTUNKSA-N
XLogP2.27
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride with MolForge

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Related Compounds

N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-1-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 134702967
[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 171316896
(4aR,6S,8aR)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 154820275
(4aR,6S,8aR)-N-(2,3-dimethylquinoxalin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 154817768
(4aR,6S,8aR)-N-(5-fluoro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 171317452
(4aR,6S,8aR)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
CID 155939948
(4aR,6S,8aR)-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163334580
(4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
CID 163334225
(4aR,6S,8aR)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163334385
3-amino-N-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1-carboxamide
CID 55146550
4-cyano-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 134706107
(4aR,6S,8aR)-N-[2-(2H-triazol-4-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163333994

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride?
The IUPAC name of (4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride (CID 163334928) is (4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride.
What is the SMILES notation for (4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride?
The canonical SMILES for (4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride is Cc1c(NC(=O)[C@H]2CC[C@H]3OCCN[C@@H]3C2)c(N2CCCC2)nn1C.Cl.Cl.
What is the InChIKey of (4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride?
The InChIKey is GJXRSOWOXOBJRT-ZFSDTUNKSA-N. The full InChI is InChI=1S/C18H29N5O2.2ClH/c1-12-16(17(21-22(12)2)23-8-3-4-9-23)20-18(24)13-5-6-15-14(11-13)19-7-10-25-15;;/h13-15,19H,3-11H2,1-2H3,(H,20,24);2*1H/t13-,14+,15+;;/m0../s1.
What are the key properties of (4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride?
(4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride has a molecular weight of 420.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-N-(1,5-dimethyl-3-pyrrolidin-1-ylpyrazol-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride is sourced from PubChem (CID 163334928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).