9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide

C22H27N3O — CID 75616120

IUPAC9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
SMILESC#CCNC(=O)C1Cc2cn(CC=C)c3cccc(c23)C(CC(C)C)N1
InChIInChI=1S/C22H27N3O/c1-5-10-23-22(26)19-13-16-14-25(11-6-2)20-9-7-8-17(21(16)20)18(24-19)12-15(3)4/h1,6-9,14-15,18-19,24H,2,10-13H2,3-4H3,(H,23,26)
InChIKeyHQENCHSGLICHFN-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.18
Rot. Bonds6

About 9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide

9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide (PubChem CID 75616120) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide.

Molecular Properties

Compound Name9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
PubChem CID75616120
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
SMILESC#CCNC(=O)C1Cc2cn(CC=C)c3cccc(c23)C(CC(C)C)N1
InChIInChI=1S/C22H27N3O/c1-5-10-23-22(26)19-13-16-14-25(11-6-2)20-9-7-8-17(21(16)20)18(24-19)12-15(3)4/h1,6-9,14-15,18-19,24H,2,10-13H2,3-4H3,(H,23,26)
InChIKeyHQENCHSGLICHFN-UHFFFAOYSA-N
XLogP3.18
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-N-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138133
(9S,11S)-3-but-2-ynyl-9-(2-methylpropyl)-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138082
(9S,11S)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138016
(9S,11S)-9-(2-methylpropyl)-N-prop-2-enyl-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138020
[4-(2-methoxyethyl)piperazin-1-yl]-[9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone
CID 75616122
(9S,11S)-3-but-2-ynyl-N-cyclopropyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138072
(9S,11S)-3-but-2-ynyl-N-(furan-2-ylmethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138074
N-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 75616011
3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-N-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 75616139
(9S,11S)-N-(cyclopropylmethyl)-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138022
(9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138156
N-cyclopentyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 75616093

Frequently Asked Questions

What is the IUPAC name of 9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The IUPAC name of 9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide (CID 75616120) is 9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide.
What is the SMILES notation for 9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The canonical SMILES for 9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide is C#CCNC(=O)C1Cc2cn(CC=C)c3cccc(c23)C(CC(C)C)N1.
What is the InChIKey of 9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The InChIKey is HQENCHSGLICHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-5-10-23-22(26)19-13-16-14-25(11-6-2)20-9-7-8-17(21(16)20)18(24-19)12-15(3)4/h1,6-9,14-15,18-19,24H,2,10-13H2,3-4H3,(H,23,26).
What are the key properties of 9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide is sourced from PubChem (CID 75616120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).