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

C31H43N5O4 — CID 133065946

IUPAC1-[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
SMILESCCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(CC(=O)N2CCC(C(N)=O)CC2)CC1
InChIInChI=1S/C31H43N5O4/c1-3-40-29-12-7-5-10-27(29)22-33-15-8-16-36(24(2)37)28-11-6-4-9-26(28)21-34(20-19-33)23-30(38)35-17-13-25(14-18-35)31(32)39/h4-7,9-12,25H,3,8,13-23H2,1-2H3,(H2,32,39)
InChIKeyIVNPKHZTZVQYPH-UHFFFAOYSA-N
MW549.72 g/mol
LogP2.87
Rot. Bonds7

About 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

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 (PubChem CID 133065946) has the molecular formula C31H43N5O4 and a molecular weight of 549.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID133065946
Molecular FormulaC31H43N5O4
Molecular Weight549.72 g/mol
Exact Mass549.33
IUPAC Name1-[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
SMILESCCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(CC(=O)N2CCC(C(N)=O)CC2)CC1
InChIInChI=1S/C31H43N5O4/c1-3-40-29-12-7-5-10-27(29)22-33-15-8-16-36(24(2)37)28-11-6-4-9-26(28)21-34(20-19-33)23-30(38)35-17-13-25(14-18-35)31(32)39/h4-7,9-12,25H,3,8,13-23H2,1-2H3,(H2,32,39)
InChIKeyIVNPKHZTZVQYPH-UHFFFAOYSA-N
XLogP2.87
TPSA99.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110070822
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
1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide
CID 110098469
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067882
[9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
CID 110065038
1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 127245398
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110426711
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78782303
2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid
CID 124985735
1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 133072868

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(CC(=O)N2CCC(C(N)=O)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is IVNPKHZTZVQYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O4/c1-3-40-29-12-7-5-10-27(29)22-33-15-8-16-36(24(2)37)28-11-6-4-9-26(28)21-34(20-19-33)23-30(38)35-17-13-25(14-18-35)31(32)39/h4-7,9-12,25H,3,8,13-23H2,1-2H3,(H2,32,39).
What are the key properties of 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?
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 has a molecular weight of 549.72 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133065946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).