2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C26H34N4O5 — CID 163603675

IUPAC2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCOC1C=CC(C(=O)C2CCN([C@H]3CCN(Cc4nc5c(c(=O)[nH]4)COCC5)C3=O)CC2)=CC1C
InChIInChI=1S/C26H34N4O5/c1-16-13-18(3-4-22(16)34-2)24(31)17-5-9-29(10-6-17)21-7-11-30(26(21)33)14-23-27-20-8-12-35-15-19(20)25(32)28-23/h3-4,13,16-17,21-22H,5-12,14-15H2,1-2H3,(H,27,28,32)/t16?,21-,22?/m0/s1
InChIKeyGZXRSMHRNPWAKQ-QJVIICBYSA-N
MW482.58 g/mol
LogP1.37
Rot. Bonds6

About 2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 163603675) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID163603675
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCOC1C=CC(C(=O)C2CCN([C@H]3CCN(Cc4nc5c(c(=O)[nH]4)COCC5)C3=O)CC2)=CC1C
InChIInChI=1S/C26H34N4O5/c1-16-13-18(3-4-22(16)34-2)24(31)17-5-9-29(10-6-17)21-7-11-30(26(21)33)14-23-27-20-8-12-35-15-19(20)25(32)28-23/h3-4,13,16-17,21-22H,5-12,14-15H2,1-2H3,(H,27,28,32)/t16?,21-,22?/m0/s1
InChIKeyGZXRSMHRNPWAKQ-QJVIICBYSA-N
XLogP1.37
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[4-[(2E)-2-[(Z)-3-(cyclopropylmethoxy)prop-1-enyl]penta-2,4-dienoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
CID 136964669
N-(cyclopropylmethyl)-2-[4-[(Z)-2-methyliminohex-3-enoyl]piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
CID 144513002
N-(cyclopropylmethyl)-2-[4-(4-methoxycyclohepta-1,3,6-triene-1-carbonyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
CID 146259942

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 163603675) is 2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is COC1C=CC(C(=O)C2CCN([C@H]3CCN(Cc4nc5c(c(=O)[nH]4)COCC5)C3=O)CC2)=CC1C.
What is the InChIKey of 2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is GZXRSMHRNPWAKQ-QJVIICBYSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-16-13-18(3-4-22(16)34-2)24(31)17-5-9-29(10-6-17)21-7-11-30(26(21)33)14-23-27-20-8-12-35-15-19(20)25(32)28-23/h3-4,13,16-17,21-22H,5-12,14-15H2,1-2H3,(H,27,28,32)/t16?,21-,22?/m0/s1.
What are the key properties of 2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 482.58 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[4-(4-methoxy-3-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 163603675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).