(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

C23H29N3O — CID 51138072

IUPAC(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
SMILESCC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NC1CC1)C2
InChIInChI=1S/C23H29N3O/c1-4-5-11-26-14-16-13-20(23(27)24-17-9-10-17)25-19(12-15(2)3)18-7-6-8-21(26)22(16)18/h6-8,14-15,17,19-20,25H,9-13H2,1-3H3,(H,24,27)/t19-,20-/m0/s1
InChIKeyURTYUMNYELKECL-PMACEKPBSA-N
MW363.51 g/mol
LogP3.54
Rot. Bonds5

About (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

(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 (PubChem CID 51138072) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51138072
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name(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
SMILESCC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NC1CC1)C2
InChIInChI=1S/C23H29N3O/c1-4-5-11-26-14-16-13-20(23(27)24-17-9-10-17)25-19(12-15(2)3)18-7-6-8-21(26)22(16)18/h6-8,14-15,17,19-20,25H,9-13H2,1-3H3,(H,24,27)/t19-,20-/m0/s1
InChIKeyURTYUMNYELKECL-PMACEKPBSA-N
XLogP3.54
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-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-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
(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)-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
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
(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
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
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
(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
(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
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NC1CC1)C2.
What is the InChIKey of (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?
The InChIKey is URTYUMNYELKECL-PMACEKPBSA-N. The full InChI is InChI=1S/C23H29N3O/c1-4-5-11-26-14-16-13-20(23(27)24-17-9-10-17)25-19(12-15(2)3)18-7-6-8-21(26)22(16)18/h6-8,14-15,17,19-20,25H,9-13H2,1-3H3,(H,24,27)/t19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 363.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51138072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).