(1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H26N4O3 — CID 176504511

IUPAC(1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3cc(C(=O)N4CCCC4)ccn3)cc(=O)n1C2
InChIInChI=1S/C23H26N4O3/c1-15(28)26-12-16-8-19(14-26)21-10-18(11-22(29)27(21)13-16)20-9-17(4-5-24-20)23(30)25-6-2-3-7-25/h4-5,9-11,16,19H,2-3,6-8,12-14H2,1H3/t16-,19+/m0/s1
InChIKeyUBVLDCCDCUAFDQ-QFBILLFUSA-N
MW406.49 g/mol
LogP2.11
Rot. Bonds2

About (1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176504511) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is (1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176504511
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name(1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3cc(C(=O)N4CCCC4)ccn3)cc(=O)n1C2
InChIInChI=1S/C23H26N4O3/c1-15(28)26-12-16-8-19(14-26)21-10-18(11-22(29)27(21)13-16)20-9-17(4-5-24-20)23(30)25-6-2-3-7-25/h4-5,9-11,16,19H,2-3,6-8,12-14H2,1H3/t16-,19+/m0/s1
InChIKeyUBVLDCCDCUAFDQ-QFBILLFUSA-N
XLogP2.11
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-11-acetyl-4-(3-methoxy-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641220
(1R,9S)-11-acetyl-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504729
(1R,9S)-11-acetyl-4-imidazo[1,2-b]pyridazin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176505173
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(pyridazine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172656929
(1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175646279
(1R,9S)-11-acetyl-4-(4-propylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176501405
(1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176503512
(1R,9S)-11-acetyl-4-(2-fluoro-5-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176505848
(1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502529
(1R,9S)-11-(2-aminopyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172665329
(1R,9S)-11-(oxane-4-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670031
(1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502089

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176504511) is (1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3cc(C(=O)N4CCCC4)ccn3)cc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UBVLDCCDCUAFDQ-QFBILLFUSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15(28)26-12-16-8-19(14-26)21-10-18(11-22(29)27(21)13-16)20-9-17(4-5-24-20)23(30)25-6-2-3-7-25/h4-5,9-11,16,19H,2-3,6-8,12-14H2,1H3/t16-,19+/m0/s1.
What are the key properties of (1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 406.49 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176504511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).