(6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane

C28H33N3O3 — CID 159663576

IUPAC(6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane
SMILESC.O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1)[C@@H]1CCc2nccc(=O)n21
InChIInChI=1S/C27H29N3O3.CH4/c31-25-14-15-28-24-13-12-23(30(24)25)27(33)29-22-10-7-18(8-11-22)16-19-6-9-21(17-19)26(32)20-4-2-1-3-5-20;/h1-5,7-8,10-11,14-15,19,21,23,26,32H,6,9,12-13,16-17H2,(H,29,33);1H4/t19-,21-,23-,26+;/m0./s1
InChIKeyMTCUNNRVTRRJQT-JNAXJCANSA-N
MW459.59 g/mol
LogP4.70
Rot. Bonds6

About (6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane

(6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane (PubChem CID 159663576) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane.

Molecular Properties

Compound Name(6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane
PubChem CID159663576
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name(6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane
SMILESC.O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1)[C@@H]1CCc2nccc(=O)n21
InChIInChI=1S/C27H29N3O3.CH4/c31-25-14-15-28-24-13-12-23(30(24)25)27(33)29-22-10-7-18(8-11-22)16-19-6-9-21(17-19)26(32)20-4-2-1-3-5-20;/h1-5,7-8,10-11,14-15,19,21,23,26,32H,6,9,12-13,16-17H2,(H,29,33);1H4/t19-,21-,23-,26+;/m0./s1
InChIKeyMTCUNNRVTRRJQT-JNAXJCANSA-N
XLogP4.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane?
The IUPAC name of (6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane (CID 159663576) is (6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane.
What is the SMILES notation for (6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane?
The canonical SMILES for (6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane is C.O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1)[C@@H]1CCc2nccc(=O)n21.
What is the InChIKey of (6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane?
The InChIKey is MTCUNNRVTRRJQT-JNAXJCANSA-N. The full InChI is InChI=1S/C27H29N3O3.CH4/c31-25-14-15-28-24-13-12-23(30(24)25)27(33)29-22-10-7-18(8-11-22)16-19-6-9-21(17-19)26(32)20-4-2-1-3-5-20;/h1-5,7-8,10-11,14-15,19,21,23,26,32H,6,9,12-13,16-17H2,(H,29,33);1H4/t19-,21-,23-,26+;/m0./s1.
What are the key properties of (6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane?
(6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane has a molecular weight of 459.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane is sourced from PubChem (CID 159663576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).