6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C28H29N3O5 — CID 151634796

IUPAC6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc([C@@H](c2ccncc2)C2CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1OC
InChIInChI=1S/C28H29N3O5/c1-34-24-6-3-20(16-25(24)35-2)27(18-7-11-29-12-8-18)19-9-13-31(14-10-19)28(33)21-4-5-23-22(15-21)30-26(32)17-36-23/h3-8,11-12,15-16,19,27H,9-10,13-14,17H2,1-2H3,(H,30,32)/t27-/m0/s1
InChIKeyQRGRLPXQJCBYPY-MHZLTWQESA-N
MW487.56 g/mol
LogP4.11
Rot. Bonds6

About 6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 151634796) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID151634796
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc([C@@H](c2ccncc2)C2CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1OC
InChIInChI=1S/C28H29N3O5/c1-34-24-6-3-20(16-25(24)35-2)27(18-7-11-29-12-8-18)19-9-13-31(14-10-19)28(33)21-4-5-23-22(15-21)30-26(32)17-36-23/h3-8,11-12,15-16,19,27H,9-10,13-14,17H2,1-2H3,(H,30,32)/t27-/m0/s1
InChIKeyQRGRLPXQJCBYPY-MHZLTWQESA-N
XLogP4.11
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 150785554
6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 150432761
6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155162884
6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 151768251
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110801782
6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 154794228
methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808781
6-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806276
6-[4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 138688442
N-cyclopropyl-2-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperazin-1-yl]propanamide
CID 55490182

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 151634796) is 6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is COc1ccc([C@@H](c2ccncc2)C2CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1OC.
What is the InChIKey of 6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is QRGRLPXQJCBYPY-MHZLTWQESA-N. The full InChI is InChI=1S/C28H29N3O5/c1-34-24-6-3-20(16-25(24)35-2)27(18-7-11-29-12-8-18)19-9-13-31(14-10-19)28(33)21-4-5-23-22(15-21)30-26(32)17-36-23/h3-8,11-12,15-16,19,27H,9-10,13-14,17H2,1-2H3,(H,30,32)/t27-/m0/s1.
What are the key properties of 6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 487.56 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 151634796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).