benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate

C27H31NO3 — CID 143841789

IUPACbenzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC=C(c2ccc3c(c2)CCC2(CCCCC2)O3)CC1
InChIInChI=1S/C27H31NO3/c29-26(30-20-21-7-3-1-4-8-21)28-17-12-22(13-18-28)23-9-10-25-24(19-23)11-16-27(31-25)14-5-2-6-15-27/h1,3-4,7-10,12,19H,2,5-6,11,13-18,20H2
InChIKeyPVRLFIAJWQZJGA-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.14
Rot. Bonds3

About benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 143841789) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID143841789
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Namebenzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC=C(c2ccc3c(c2)CCC2(CCCCC2)O3)CC1
InChIInChI=1S/C27H31NO3/c29-26(30-20-21-7-3-1-4-8-21)28-17-12-22(13-18-28)23-9-10-25-24(19-23)11-16-27(31-25)14-5-2-6-15-27/h1,3-4,7-10,12,19H,2,5-6,11,13-18,20H2
InChIKeyPVRLFIAJWQZJGA-UHFFFAOYSA-N
XLogP6.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90182373
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751
benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11336620
benzyl 2-oxo-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 165343304
benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 11507904
5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid
CID 137481610
benzyl 4-(3-fluoro-5-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163734698
benzyl piperidine-1-carboxylate
CID 158057698
5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylic acid
CID 137481658
benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
CID 71649497
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59555173

Frequently Asked Questions

What is the IUPAC name of benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 143841789) is benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCc1ccccc1)N1CC=C(c2ccc3c(c2)CCC2(CCCCC2)O3)CC1.
What is the InChIKey of benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PVRLFIAJWQZJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c29-26(30-20-21-7-3-1-4-8-21)28-17-12-22(13-18-28)23-9-10-25-24(19-23)11-16-27(31-25)14-5-2-6-15-27/h1,3-4,7-10,12,19H,2,5-6,11,13-18,20H2.
What are the key properties of benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-yl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 143841789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).