1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C29H40N4O3 — CID 133067083

IUPAC1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(C(=O)[C@@H]2CCCCN2)CC1
InChIInChI=1S/C29H40N4O3/c1-3-36-28-15-7-5-12-25(28)21-31-17-10-18-33(23(2)34)27-14-6-4-11-24(27)22-32(20-19-31)29(35)26-13-8-9-16-30-26/h4-7,11-12,14-15,26,30H,3,8-10,13,16-22H2,1-2H3/t26-/m0/s1
InChIKeyBDCZIKTZXPTNTQ-SANMLTNESA-N
MW492.66 g/mol
LogP3.81
Rot. Bonds5

About 1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 133067083) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is 1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
PubChem CID133067083
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Name1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(C(=O)[C@@H]2CCCCN2)CC1
InChIInChI=1S/C29H40N4O3/c1-3-36-28-15-7-5-12-25(28)21-31-17-10-18-33(23(2)34)27-14-6-4-11-24(27)22-32(20-19-31)29(35)26-13-8-9-16-30-26/h4-7,11-12,14-15,26,30H,3,8-10,13,16-22H2,1-2H3/t26-/m0/s1
InChIKeyBDCZIKTZXPTNTQ-SANMLTNESA-N
XLogP3.81
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone with MolForge

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Related Compounds

1-[2-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]acetyl]piperidine-4-carboxamide
CID 133065946
5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one
CID 133070634
[4-(2-ethoxyphenyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119827324
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone
CID 119838880
1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-(2-methoxyphenyl)butan-1-one
CID 110065297
[9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
CID 110065038
(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 119399417
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110360001
1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide
CID 110098469
[(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119901139
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 110360003

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The IUPAC name of 1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 133067083) is 1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.
What is the SMILES notation for 1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The canonical SMILES for 1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(C(=O)[C@@H]2CCCCN2)CC1.
What is the InChIKey of 1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The InChIKey is BDCZIKTZXPTNTQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H40N4O3/c1-3-36-28-15-7-5-12-25(28)21-31-17-10-18-33(23(2)34)27-14-6-4-11-24(27)22-32(20-19-31)29(35)26-13-8-9-16-30-26/h4-7,11-12,14-15,26,30H,3,8-10,13,16-22H2,1-2H3/t26-/m0/s1.
What are the key properties of 1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 492.66 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-ethoxyphenyl)methyl]-9-[(2S)-piperidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 133067083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).