N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide

C27H31N5O2 — CID 46328131

IUPACN-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
SMILESCC1CCCCN1CCCNC(=O)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1
InChIInChI=1S/C27H31N5O2/c1-20-8-2-3-15-30(20)16-7-14-29-26(33)22-10-4-9-21(18-22)19-32-25-23(11-5-13-28-25)31-17-6-12-24(31)27(32)34/h4-6,9-13,17-18,20H,2-3,7-8,14-16,19H2,1H3,(H,29,33)
InChIKeyGAWDTUZMRBCPRU-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.69
Rot. Bonds7

About N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide

N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide (PubChem CID 46328131) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
PubChem CID46328131
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
SMILESCC1CCCCN1CCCNC(=O)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1
InChIInChI=1S/C27H31N5O2/c1-20-8-2-3-15-30(20)16-7-14-29-26(33)22-10-4-9-21(18-22)19-32-25-23(11-5-13-28-25)31-17-6-12-24(31)27(32)34/h4-6,9-13,17-18,20H,2-3,7-8,14-16,19H2,1H3,(H,29,33)
InChIKeyGAWDTUZMRBCPRU-UHFFFAOYSA-N
XLogP3.69
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide with MolForge

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Related Compounds

3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 46328116
N-[2-(diethylamino)ethyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46328097
4-[(4-methyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 92895110
N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46328091
1-benzyl-3-methyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-oxoquinoxaline-6-carboxamide
CID 95065821
N-[3-(azepan-1-yl)propyl]-5-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]furan-2-carboxamide
CID 50784386
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
3-(methanesulfonamido)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 51221498
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 4676190
4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]butanamide
CID 92872084
3-amino-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-2-carboxamide
CID 104740859
methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate
CID 60516453

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
The IUPAC name of N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide (CID 46328131) is N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide.
What is the SMILES notation for N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
The canonical SMILES for N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide is CC1CCCCN1CCCNC(=O)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1.
What is the InChIKey of N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
The InChIKey is GAWDTUZMRBCPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-20-8-2-3-15-30(20)16-7-14-29-26(33)22-10-4-9-21(18-22)19-32-25-23(11-5-13-28-25)31-17-6-12-24(31)27(32)34/h4-6,9-13,17-18,20H,2-3,7-8,14-16,19H2,1H3,(H,29,33).
What are the key properties of N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide has a molecular weight of 457.58 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide is sourced from PubChem (CID 46328131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).