benzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate

C36H41ClN8O5 — CID 90684107

IUPACbenzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CN(C(=O)OCc5ccccc5)CC[C@H]43)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C36H41ClN8O5/c1-22-7-9-23(10-8-22)19-45-32-27(16-28(33-41-35(46)50-42-33)39-31(32)25-15-26(37)18-38-17-25)40-34(45)44-13-14-48-30-20-43(12-11-29(30)44)36(47)49-21-24-5-3-2-4-6-24/h2-6,15-18,22-23,29-30,33,42H,7-14,19-21H2,1H3,(H,41,46)/t22?,23?,29-,30-,33?/m1/s1
InChIKeyYZKYUJZQRVEBSY-ZIHVHWTJSA-N
MW701.23 g/mol
LogP5.83
Rot. Bonds7

About benzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate

benzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate (PubChem CID 90684107) has the molecular formula C36H41ClN8O5 and a molecular weight of 701.23 g/mol. Its IUPAC name is benzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate
PubChem CID90684107
Molecular FormulaC36H41ClN8O5
Molecular Weight701.23 g/mol
Exact Mass700.29
IUPAC Namebenzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CN(C(=O)OCc5ccccc5)CC[C@H]43)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C36H41ClN8O5/c1-22-7-9-23(10-8-22)19-45-32-27(16-28(33-41-35(46)50-42-33)39-31(32)25-15-26(37)18-38-17-25)40-34(45)44-13-14-48-30-20-43(12-11-29(30)44)36(47)49-21-24-5-3-2-4-6-24/h2-6,15-18,22-23,29-30,33,42H,7-14,19-21H2,1H3,(H,41,46)/t22?,23?,29-,30-,33?/m1/s1
InChIKeyYZKYUJZQRVEBSY-ZIHVHWTJSA-N
XLogP5.83
TPSA135.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.23
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze benzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate?
The IUPAC name of benzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate (CID 90684107) is benzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate.
What is the SMILES notation for benzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate?
The canonical SMILES for benzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate is CC1CCC(Cn2c(N3CCO[C@@H]4CN(C(=O)OCc5ccccc5)CC[C@H]43)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of benzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate?
The InChIKey is YZKYUJZQRVEBSY-ZIHVHWTJSA-N. The full InChI is InChI=1S/C36H41ClN8O5/c1-22-7-9-23(10-8-22)19-45-32-27(16-28(33-41-35(46)50-42-33)39-31(32)25-15-26(37)18-38-17-25)40-34(45)44-13-14-48-30-20-43(12-11-29(30)44)36(47)49-21-24-5-3-2-4-6-24/h2-6,15-18,22-23,29-30,33,42H,7-14,19-21H2,1H3,(H,41,46)/t22?,23?,29-,30-,33?/m1/s1.
What are the key properties of benzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate?
benzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate has a molecular weight of 701.23 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate is sourced from PubChem (CID 90684107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).