(7S,8S)-6-acetyl-8-butyl-2-[(1Z,5E)-6-chloro-1-iodohexa-1,5-dien-3-yl]-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H27ClIN3O2 — CID 137220590

IUPAC(7S,8S)-6-acetyl-8-butyl-2-[(1Z,5E)-6-chloro-1-iodohexa-1,5-dien-3-yl]-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCC[C@@H]1c2nc(C(/C=C\I)C/C=C/Cl)[nH]c(=O)c2CN(C(C)=O)[C@H]1C
InChIInChI=1S/C20H27ClIN3O2/c1-4-5-8-16-13(2)25(14(3)26)12-17-18(16)23-19(24-20(17)27)15(9-11-22)7-6-10-21/h6,9-11,13,15-16H,4-5,7-8,12H2,1-3H3,(H,23,24,27)/b10-6+,11-9-/t13-,15?,16-/m0/s1
InChIKeyUYPRPCDVXSJBLS-CZSRDAPWSA-N
MW503.81 g/mol
LogP4.97
Rot. Bonds7

About (7S,8S)-6-acetyl-8-butyl-2-[(1Z,5E)-6-chloro-1-iodohexa-1,5-dien-3-yl]-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

(7S,8S)-6-acetyl-8-butyl-2-[(1Z,5E)-6-chloro-1-iodohexa-1,5-dien-3-yl]-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 137220590) has the molecular formula C20H27ClIN3O2 and a molecular weight of 503.81 g/mol. Its IUPAC name is (7S,8S)-6-acetyl-8-butyl-2-[(1Z,5E)-6-chloro-1-iodohexa-1,5-dien-3-yl]-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S,8S)-6-acetyl-8-butyl-2-[(1Z,5E)-6-chloro-1-iodohexa-1,5-dien-3-yl]-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID137220590
Molecular FormulaC20H27ClIN3O2
Molecular Weight503.81 g/mol
Exact Mass503.08
IUPAC Name(7S,8S)-6-acetyl-8-butyl-2-[(1Z,5E)-6-chloro-1-iodohexa-1,5-dien-3-yl]-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCC[C@@H]1c2nc(C(/C=C\I)C/C=C/Cl)[nH]c(=O)c2CN(C(C)=O)[C@H]1C
InChIInChI=1S/C20H27ClIN3O2/c1-4-5-8-16-13(2)25(14(3)26)12-17-18(16)23-19(24-20(17)27)15(9-11-22)7-6-10-21/h6,9-11,13,15-16H,4-5,7-8,12H2,1-3H3,(H,23,24,27)/b10-6+,11-9-/t13-,15?,16-/m0/s1
InChIKeyUYPRPCDVXSJBLS-CZSRDAPWSA-N
XLogP4.97
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.81
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,8S)-6-acetyl-8-butyl-2-[(1Z,5E)-6-chloro-1-iodohexa-1,5-dien-3-yl]-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of (7S,8S)-6-acetyl-8-butyl-2-[(1Z,5E)-6-chloro-1-iodohexa-1,5-dien-3-yl]-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 137220590) is (7S,8S)-6-acetyl-8-butyl-2-[(1Z,5E)-6-chloro-1-iodohexa-1,5-dien-3-yl]-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S,8S)-6-acetyl-8-butyl-2-[(1Z,5E)-6-chloro-1-iodohexa-1,5-dien-3-yl]-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for (7S,8S)-6-acetyl-8-butyl-2-[(1Z,5E)-6-chloro-1-iodohexa-1,5-dien-3-yl]-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCC[C@@H]1c2nc(C(/C=C\I)C/C=C/Cl)[nH]c(=O)c2CN(C(C)=O)[C@H]1C.
What is the InChIKey of (7S,8S)-6-acetyl-8-butyl-2-[(1Z,5E)-6-chloro-1-iodohexa-1,5-dien-3-yl]-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is UYPRPCDVXSJBLS-CZSRDAPWSA-N. The full InChI is InChI=1S/C20H27ClIN3O2/c1-4-5-8-16-13(2)25(14(3)26)12-17-18(16)23-19(24-20(17)27)15(9-11-22)7-6-10-21/h6,9-11,13,15-16H,4-5,7-8,12H2,1-3H3,(H,23,24,27)/b10-6+,11-9-/t13-,15?,16-/m0/s1.
What are the key properties of (7S,8S)-6-acetyl-8-butyl-2-[(1Z,5E)-6-chloro-1-iodohexa-1,5-dien-3-yl]-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
(7S,8S)-6-acetyl-8-butyl-2-[(1Z,5E)-6-chloro-1-iodohexa-1,5-dien-3-yl]-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 503.81 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-6-acetyl-8-butyl-2-[(1Z,5E)-6-chloro-1-iodohexa-1,5-dien-3-yl]-7-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137220590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).