(1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H26N4O — CID 175641084

IUPAC(1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)CN1C[C@@H]2C[C@H](C1)c1cc(-c3nccc4ncccc34)cc(=O)n1C2
InChIInChI=1S/C23H26N4O/c1-15(2)11-26-12-16-8-18(14-26)21-9-17(10-22(28)27(21)13-16)23-19-4-3-6-24-20(19)5-7-25-23/h3-7,9-10,15-16,18H,8,11-14H2,1-2H3/t16-,18+/m0/s1
InChIKeyZCXIIHHZGPKAGK-FUHWJXTLSA-N
MW374.49 g/mol
LogP3.53
Rot. Bonds3

About (1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175641084) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is (1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175641084
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name(1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)CN1C[C@@H]2C[C@H](C1)c1cc(-c3nccc4ncccc34)cc(=O)n1C2
InChIInChI=1S/C23H26N4O/c1-15(2)11-26-12-16-8-18(14-26)21-9-17(10-22(28)27(21)13-16)23-19-4-3-6-24-20(19)5-7-25-23/h3-7,9-10,15-16,18H,8,11-14H2,1-2H3/t16-,18+/m0/s1
InChIKeyZCXIIHHZGPKAGK-FUHWJXTLSA-N
XLogP3.53
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645232
(1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506633
(1R,9S)-11-(3-methylbutyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645158
(1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643049
(1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506742
N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide
CID 175641807
N-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide
CID 175642993
(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-[(3S)-3-hydroxy-3-phenylpropyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673656
(1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642478
(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)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642830

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175641084) is (1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)CN1C[C@@H]2C[C@H](C1)c1cc(-c3nccc4ncccc34)cc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ZCXIIHHZGPKAGK-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H26N4O/c1-15(2)11-26-12-16-8-18(14-26)21-9-17(10-22(28)27(21)13-16)23-19-4-3-6-24-20(19)5-7-25-23/h3-7,9-10,15-16,18H,8,11-14H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 374.49 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175641084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).