(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

C23H29N3O — CID 51138016

IUPAC(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
SMILESC#CCNC(=O)[C@@H]1Cc2cn(CC3CC3)c3cccc(c23)[C@H](CC(C)C)N1
InChIInChI=1S/C23H29N3O/c1-4-10-24-23(27)20-12-17-14-26(13-16-8-9-16)21-7-5-6-18(22(17)21)19(25-20)11-15(2)3/h1,5-7,14-16,19-20,25H,8-13H2,2-3H3,(H,24,27)/t19-,20-/m0/s1
InChIKeyAOLRSXVKJGMFPY-PMACEKPBSA-N
MW363.51 g/mol
LogP3.40
Rot. Bonds6

About (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

(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 (PubChem CID 51138016) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51138016
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name(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
SMILESC#CCNC(=O)[C@@H]1Cc2cn(CC3CC3)c3cccc(c23)[C@H](CC(C)C)N1
InChIInChI=1S/C23H29N3O/c1-4-10-24-23(27)20-12-17-14-26(13-16-8-9-16)21-7-5-6-18(22(17)21)19(25-20)11-15(2)3/h1,5-7,14-16,19-20,25H,8-13H2,2-3H3,(H,24,27)/t19-,20-/m0/s1
InChIKeyAOLRSXVKJGMFPY-PMACEKPBSA-N
XLogP3.40
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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)-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)-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)-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-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)-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
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-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone
CID 51138176

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CCNC(=O)[C@@H]1Cc2cn(CC3CC3)c3cccc(c23)[C@H](CC(C)C)N1.
What is the InChIKey of (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?
The InChIKey is AOLRSXVKJGMFPY-PMACEKPBSA-N. The full InChI is InChI=1S/C23H29N3O/c1-4-10-24-23(27)20-12-17-14-26(13-16-8-9-16)21-7-5-6-18(22(17)21)19(25-20)11-15(2)3/h1,5-7,14-16,19-20,25H,8-13H2,2-3H3,(H,24,27)/t19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 363.51 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51138016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).