(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

C26H32N4O — CID 51138022

IUPAC(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
SMILESCC(C)C[C@@H]1N[C@H](C(=O)NCC2CC2)Cc2cn(Cc3cccnc3)c3cccc1c23
InChIInChI=1S/C26H32N4O/c1-17(2)11-22-21-6-3-7-24-25(21)20(16-30(24)15-19-5-4-10-27-13-19)12-23(29-22)26(31)28-14-18-8-9-18/h3-7,10,13,16-18,22-23,29H,8-9,11-12,14-15H2,1-2H3,(H,28,31)/t22-,23-/m0/s1
InChIKeyBOEZBANSXMYOIR-GOTSBHOMSA-N
MW416.57 g/mol
LogP4.21
Rot. Bonds7

About (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

(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 (PubChem CID 51138022) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51138022
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name(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
SMILESCC(C)C[C@@H]1N[C@H](C(=O)NCC2CC2)Cc2cn(Cc3cccnc3)c3cccc1c23
InChIInChI=1S/C26H32N4O/c1-17(2)11-22-21-6-3-7-24-25(21)20(16-30(24)15-19-5-4-10-27-13-19)12-23(29-22)26(31)28-14-18-8-9-18/h3-7,10,13,16-18,22-23,29H,8-9,11-12,14-15H2,1-2H3,(H,28,31)/t22-,23-/m0/s1
InChIKeyBOEZBANSXMYOIR-GOTSBHOMSA-N
XLogP4.21
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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)-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)-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
(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
(6aR,9R,10aR)-7-methyl-4-propan-2-yl-N-(pyridin-3-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 14653085
[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
trans-(1R,2R)-2-phenyl-N-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 97212321
4-methyl-N-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]cyclohexyl]methyl]cyclohexane-1-carboxamide
CID 167992062
(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(pyridin-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97380950
(2R)-N-(cyclopropylmethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide
CID 97383812

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1N[C@H](C(=O)NCC2CC2)Cc2cn(Cc3cccnc3)c3cccc1c23.
What is the InChIKey of (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?
The InChIKey is BOEZBANSXMYOIR-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H32N4O/c1-17(2)11-22-21-6-3-7-24-25(21)20(16-30(24)15-19-5-4-10-27-13-19)12-23(29-22)26(31)28-14-18-8-9-18/h3-7,10,13,16-18,22-23,29H,8-9,11-12,14-15H2,1-2H3,(H,28,31)/t22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.57 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51138022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).