(1S,9S)-11-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H20N4O3 — CID 70759072

IUPAC(1S,9S)-11-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1cnc(C2CC2)[nH]c1=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C19H20N4O3/c24-16-3-1-2-15-13-6-11(9-23(15)16)8-22(10-13)19(26)14-7-20-17(12-4-5-12)21-18(14)25/h1-3,7,11-13H,4-6,8-10H2,(H,20,21,25)/t11-,13-/m0/s1
InChIKeyRDKBNTCNVUVNOU-AAEUAGOBSA-N
MW352.39 g/mol
LogP1.07
Rot. Bonds2

About (1S,9S)-11-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 70759072) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is (1S,9S)-11-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID70759072
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name(1S,9S)-11-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1cnc(C2CC2)[nH]c1=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C19H20N4O3/c24-16-3-1-2-15-13-6-11(9-23(15)16)8-22(10-13)19(26)14-7-20-17(12-4-5-12)21-18(14)25/h1-3,7,11-13H,4-6,8-10H2,(H,20,21,25)/t11-,13-/m0/s1
InChIKeyRDKBNTCNVUVNOU-AAEUAGOBSA-N
XLogP1.07
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9S)-5-[(3,3-difluoro-1-pyrrolidinyl)methyl]-11-(6-hydroxy-2-methyl-4-pyrimidinyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 176497009
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
(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
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
(1S,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 125290109
(9R)-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 131665194

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 70759072) is (1S,9S)-11-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1cnc(C2CC2)[nH]c1=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9S)-11-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is RDKBNTCNVUVNOU-AAEUAGOBSA-N. The full InChI is InChI=1S/C19H20N4O3/c24-16-3-1-2-15-13-6-11(9-23(15)16)8-22(10-13)19(26)14-7-20-17(12-4-5-12)21-18(14)25/h1-3,7,11-13H,4-6,8-10H2,(H,20,21,25)/t11-,13-/m0/s1.
What are the key properties of (1S,9S)-11-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 352.39 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 70759072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).