(1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H37N5O — CID 176500565

IUPAC(1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(CCc1cn[nH]c1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C2CCCCCC2)C1
InChIInChI=1S/C25H37N5O/c1-28(11-10-19-13-26-27-14-19)17-21-8-9-24-22-12-20(16-30(24)25(21)31)15-29(18-22)23-6-4-2-3-5-7-23/h8-9,13-14,20,22-23H,2-7,10-12,15-18H2,1H3,(H,26,27)/t20-,22+/m0/s1
InChIKeyDRBBUMPXVJXCCE-RBBKRZOGSA-N
MW423.61 g/mol
LogP3.39
Rot. Bonds6

About (1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176500565) has the molecular formula C25H37N5O and a molecular weight of 423.61 g/mol. Its IUPAC name is (1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176500565
Molecular FormulaC25H37N5O
Molecular Weight423.61 g/mol
Exact Mass423.30
IUPAC Name(1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(CCc1cn[nH]c1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C2CCCCCC2)C1
InChIInChI=1S/C25H37N5O/c1-28(11-10-19-13-26-27-14-19)17-21-8-9-24-22-12-20(16-30(24)25(21)31)15-29(18-22)23-6-4-2-3-5-7-23/h8-9,13-14,20,22-23H,2-7,10-12,15-18H2,1H3,(H,26,27)/t20-,22+/m0/s1
InChIKeyDRBBUMPXVJXCCE-RBBKRZOGSA-N
XLogP3.39
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673553
(1R,9S)-11-(1,1-dioxothian-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660322
(1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176503707
(1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506718
5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133970
(1R,9S)-11-(cyclopentylmethyl)-5-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506816
(1R,9S)-11-(1-methylpiperidin-4-yl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 28990646
(1R,9R)-11-(1-methylpiperidin-4-yl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162796984
methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate
CID 175642651
(1R,9R)-5-(4-methoxyphenyl)-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162796427
(1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504863
(1R,9S)-5-[(4-cyclohexylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897543

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176500565) is (1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(CCc1cn[nH]c1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C2CCCCCC2)C1.
What is the InChIKey of (1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is DRBBUMPXVJXCCE-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H37N5O/c1-28(11-10-19-13-26-27-14-19)17-21-8-9-24-22-12-20(16-30(24)25(21)31)15-29(18-22)23-6-4-2-3-5-7-23/h8-9,13-14,20,22-23H,2-7,10-12,15-18H2,1H3,(H,26,27)/t20-,22+/m0/s1.
What are the key properties of (1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 423.61 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176500565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).