(1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H34N4O3 — CID 176500226

IUPAC(1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCN1CCN(Cc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)[C@@H]3CCCO3)C2)CC1
InChIInChI=1S/C23H34N4O3/c1-2-24-7-9-25(10-8-24)15-18-5-6-20-19-12-17(14-27(20)22(18)28)13-26(16-19)23(29)21-4-3-11-30-21/h5-6,17,19,21H,2-4,7-16H2,1H3/t17-,19+,21-/m0/s1
InChIKeyBZAZFAYFKVLSJY-DSKINZAPSA-N
MW414.55 g/mol
LogP1.11
Rot. Bonds4

About (1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176500226) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is (1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176500226
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name(1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCN1CCN(Cc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)[C@@H]3CCCO3)C2)CC1
InChIInChI=1S/C23H34N4O3/c1-2-24-7-9-25(10-8-24)15-18-5-6-20-19-12-17(14-27(20)22(18)28)13-26(16-19)23(29)21-4-3-11-30-21/h5-6,17,19,21H,2-4,7-16H2,1H3/t17-,19+,21-/m0/s1
InChIKeyBZAZFAYFKVLSJY-DSKINZAPSA-N
XLogP1.11
TPSA58.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-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-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-11-(2-methylpyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643410
(1R,9S)-11-[(2R)-oxolane-2-carbonyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658877
(1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502315
(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)-11-(furan-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172662502
(1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641229
(1R,9S)-11-(2,3-dihydro-1H-inden-2-yl)-5-(morpholin-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172667680
(1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660130
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247014
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971292
(1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640655
(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670855

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176500226) is (1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCN1CCN(Cc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)[C@@H]3CCCO3)C2)CC1.
What is the InChIKey of (1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is BZAZFAYFKVLSJY-DSKINZAPSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-2-24-7-9-25(10-8-24)15-18-5-6-20-19-12-17(14-27(20)22(18)28)13-26(16-19)23(29)21-4-3-11-30-21/h5-6,17,19,21H,2-4,7-16H2,1H3/t17-,19+,21-/m0/s1.
What are the key properties of (1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 414.55 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176500226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).