(1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H24N4O3 — CID 164693570

IUPAC(1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cnc4ccccn4c3=O)C2)c2cccc(=O)n21
InChIInChI=1S/C23H24N4O3/c1-2-6-18-15-11-16(19-7-5-9-21(28)27(18)19)14-25(13-15)22(29)17-12-24-20-8-3-4-10-26(20)23(17)30/h3-5,7-10,12,15-16,18H,2,6,11,13-14H2,1H3/t15-,16+,18-/m0/s1
InChIKeyNGTUHZHPVUJHHU-JZXOWHBKSA-N
MW404.47 g/mol
LogP2.46
Rot. Bonds3

About (1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 164693570) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID164693570
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cnc4ccccn4c3=O)C2)c2cccc(=O)n21
InChIInChI=1S/C23H24N4O3/c1-2-6-18-15-11-16(19-7-5-9-21(28)27(18)19)14-25(13-15)22(29)17-12-24-20-8-3-4-10-26(20)23(17)30/h3-5,7-10,12,15-16,18H,2,6,11,13-14H2,1H3/t15-,16+,18-/m0/s1
InChIKeyNGTUHZHPVUJHHU-JZXOWHBKSA-N
XLogP2.46
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

4-oxo-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 23945662
9-methyl-4-oxo-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 24138778
3-{[(4aR*,8aR*)-6-(3-methylbutyl)octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 45932641
(1S,5R)-3-[(2-cyclopropyl-4-hydroxypyrimidin-5-yl)carbonyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 70759072
(1R,5S)-3-((8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 71754632
(1R,5S)-3-((4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 71754734
(1R,5S)-3-((6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 71755121
4-Oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 74158202
9-Methyl-4-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 74214451
9-methyl-4-oxo-2-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 75366344
(1R,9S)-11-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982318
(1R,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982355

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 164693570) is (1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cnc4ccccn4c3=O)C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NGTUHZHPVUJHHU-JZXOWHBKSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-2-6-18-15-11-16(19-7-5-9-21(28)27(18)19)14-25(13-15)22(29)17-12-24-20-8-3-4-10-26(20)23(17)30/h3-5,7-10,12,15-16,18H,2,6,11,13-14H2,1H3/t15-,16+,18-/m0/s1.
What are the key properties of (1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 404.47 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-11-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 164693570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).