2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C24H33N3O — CID 145481609

IUPAC2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC/C=C\C=C/C(C)CN1CCc2nc(CC3C=CC=CC3)[nH]c(=O)c2CC1
InChIInChI=1S/C24H33N3O/c1-3-4-5-7-10-19(2)18-27-15-13-21-22(14-16-27)25-23(26-24(21)28)17-20-11-8-6-9-12-20/h4-11,19-20H,3,12-18H2,1-2H3,(H,25,26,28)/b5-4-,10-7-
InChIKeyHKDMQGHYGVABQH-WKBXPBOGSA-N
MW379.55 g/mol
LogP4.00
Rot. Bonds7

About 2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 145481609) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID145481609
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC/C=C\C=C/C(C)CN1CCc2nc(CC3C=CC=CC3)[nH]c(=O)c2CC1
InChIInChI=1S/C24H33N3O/c1-3-4-5-7-10-19(2)18-27-15-13-21-22(14-16-27)25-23(26-24(21)28)17-20-11-8-6-9-12-20/h4-11,19-20H,3,12-18H2,1-2H3,(H,25,26,28)/b5-4-,10-7-
InChIKeyHKDMQGHYGVABQH-WKBXPBOGSA-N
XLogP4.00
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

8-Ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one
CID 137127233
5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine
CID 144566937
N,N-dipropylcyclohexanamine;5-ethyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-pyrimidin-6-one
CID 145274600
4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one
CID 145481585
2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one;2-methoxy-2-methylpropane
CID 145481638
[4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone
CID 176539643
2-Propan-2-yl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860815
6-[(4-Prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860823
7-(Cyclohex-3-en-1-ylmethyl)-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865531
7-(Cyclohex-3-en-1-ylmethyl)-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865541
7-(Cyclohex-3-en-1-ylmethyl)-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865542
6-(Cyclohex-3-en-1-ylmethyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918824

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 145481609) is 2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CC/C=C\C=C/C(C)CN1CCc2nc(CC3C=CC=CC3)[nH]c(=O)c2CC1.
What is the InChIKey of 2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is HKDMQGHYGVABQH-WKBXPBOGSA-N. The full InChI is InChI=1S/C24H33N3O/c1-3-4-5-7-10-19(2)18-27-15-13-21-22(14-16-27)25-23(26-24(21)28)17-20-11-8-6-9-12-20/h4-11,19-20H,3,12-18H2,1-2H3,(H,25,26,28)/b5-4-,10-7-.
What are the key properties of 2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 379.55 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 145481609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).