N-butyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-12-carboxamide

C13H15N5O — CID 163239704

IUPACN-butyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-12-carboxamide
SMILESCCCCNC(=O)c1c[nH]c2ncc3[nH]cnc3c12
InChIInChI=1S/C13H15N5O/c1-2-3-4-14-13(19)8-5-15-12-10(8)11-9(6-16-12)17-7-18-11/h5-7H,2-4H2,1H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyWXJWVXRQIITGCZ-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.97
Rot. Bonds4

About N-butyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-12-carboxamide

N-butyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-12-carboxamide (PubChem CID 163239704) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is N-butyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-12-carboxamide.

Molecular Properties

Compound NameN-butyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-12-carboxamide
PubChem CID163239704
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC NameN-butyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-12-carboxamide
SMILESCCCCNC(=O)c1c[nH]c2ncc3[nH]cnc3c12
InChIInChI=1S/C13H15N5O/c1-2-3-4-14-13(19)8-5-15-12-10(8)11-9(6-16-12)17-7-18-11/h5-7H,2-4H2,1H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyWXJWVXRQIITGCZ-UHFFFAOYSA-N
XLogP1.97
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 90041169
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4-chloro-N-decyl-6-methylpyridine-3-carboxamide
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N-butyl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118115928
N-butyl-6-methoxy-1H-indole-3-carboxamide
CID 113206507
N-butyl-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121025190
N-butyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106769901
N-butyl-3H-imidazo[4,5-c]quinoline-4-carboxamide;hydrochloride
CID 69086534
N-butyl-6-methyl-4-(propylamino)pyridine-3-carboxamide
CID 81235324
N-butyl-5-chloropyrazine-2-carboxamide
CID 103803228
4-N-butyl-7-N-propyl-1,10-phenanthroline-4,7-dicarboxamide
CID 18719623
4,6-dibromo-1-N,3-N-dibutylbenzene-1,3-dicarboxamide
CID 57338151

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-12-carboxamide?
The IUPAC name of N-butyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-12-carboxamide (CID 163239704) is N-butyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-12-carboxamide.
What is the SMILES notation for N-butyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-12-carboxamide?
The canonical SMILES for N-butyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-12-carboxamide is CCCCNC(=O)c1c[nH]c2ncc3[nH]cnc3c12.
What is the InChIKey of N-butyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-12-carboxamide?
The InChIKey is WXJWVXRQIITGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-2-3-4-14-13(19)8-5-15-12-10(8)11-9(6-16-12)17-7-18-11/h5-7H,2-4H2,1H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of N-butyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-12-carboxamide?
N-butyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-12-carboxamide has a molecular weight of 257.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-12-carboxamide is sourced from PubChem (CID 163239704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).