4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine

C38H56N4 — CID 142511076

IUPAC4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine
SMILESC=C(C)/C(C)=C/C(=C\CCC/C=C(/C)C(C)CC)C1=CC(=C2CCC2)N2C=C(N3CCN(C(C)C)[C@H](C)C3)C=CC2=N1
InChIInChI=1S/C38H56N4/c1-10-29(6)30(7)15-12-11-13-16-34(23-31(8)27(2)3)36-24-37(33-17-14-18-33)42-26-35(19-20-38(42)39-36)40-21-22-41(28(4)5)32(9)25-40/h15-16,19-20,23-24,26,28-29,32H,2,10-14,17-18,21-22,25H2,1,3-9H3/b30-15-,31-23+,34-16+/t29?,32-/m1/s1
InChIKeyXCFSSWFRYCKPRN-XRXVHWETSA-N
MW568.89 g/mol
LogP9.46
Rot. Bonds11

About 4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine

4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine (PubChem CID 142511076) has the molecular formula C38H56N4 and a molecular weight of 568.89 g/mol. Its IUPAC name is 4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine.

Molecular Properties

Compound Name4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine
PubChem CID142511076
Molecular FormulaC38H56N4
Molecular Weight568.89 g/mol
Exact Mass568.45
IUPAC Name4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine
SMILESC=C(C)/C(C)=C/C(=C\CCC/C=C(/C)C(C)CC)C1=CC(=C2CCC2)N2C=C(N3CCN(C(C)C)[C@H](C)C3)C=CC2=N1
InChIInChI=1S/C38H56N4/c1-10-29(6)30(7)15-12-11-13-16-34(23-31(8)27(2)3)36-24-37(33-17-14-18-33)42-26-35(19-20-38(42)39-36)40-21-22-41(28(4)5)32(9)25-40/h15-16,19-20,23-24,26,28-29,32H,2,10-14,17-18,21-22,25H2,1,3-9H3/b30-15-,31-23+,34-16+/t29?,32-/m1/s1
InChIKeyXCFSSWFRYCKPRN-XRXVHWETSA-N
XLogP9.46
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.89
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine?
The IUPAC name of 4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine (CID 142511076) is 4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine.
What is the SMILES notation for 4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine?
The canonical SMILES for 4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine is C=C(C)/C(C)=C/C(=C\CCC/C=C(/C)C(C)CC)C1=CC(=C2CCC2)N2C=C(N3CCN(C(C)C)[C@H](C)C3)C=CC2=N1.
What is the InChIKey of 4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine?
The InChIKey is XCFSSWFRYCKPRN-XRXVHWETSA-N. The full InChI is InChI=1S/C38H56N4/c1-10-29(6)30(7)15-12-11-13-16-34(23-31(8)27(2)3)36-24-37(33-17-14-18-33)42-26-35(19-20-38(42)39-36)40-21-22-41(28(4)5)32(9)25-40/h15-16,19-20,23-24,26,28-29,32H,2,10-14,17-18,21-22,25H2,1,3-9H3/b30-15-,31-23+,34-16+/t29?,32-/m1/s1.
What are the key properties of 4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine?
4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine has a molecular weight of 568.89 g/mol, XLogP of 9.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine is sourced from PubChem (CID 142511076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).