(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

C25H30N4O — CID 51138020

IUPAC(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
SMILESC=CCNC(=O)[C@@H]1Cc2cn(Cc3cccnc3)c3cccc(c23)[C@H](CC(C)C)N1
InChIInChI=1S/C25H30N4O/c1-4-10-27-25(30)22-13-19-16-29(15-18-7-6-11-26-14-18)23-9-5-8-20(24(19)23)21(28-22)12-17(2)3/h4-9,11,14,16-17,21-22,28H,1,10,12-13,15H2,2-3H3,(H,27,30)/t21-,22-/m0/s1
InChIKeyDGADBDJBBXYLAD-VXKWHMMOSA-N
MW402.54 g/mol
LogP3.99
Rot. Bonds7

About (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

(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 (PubChem CID 51138020) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51138020
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name(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
SMILESC=CCNC(=O)[C@@H]1Cc2cn(Cc3cccnc3)c3cccc(c23)[C@H](CC(C)C)N1
InChIInChI=1S/C25H30N4O/c1-4-10-27-25(30)22-13-19-16-29(15-18-7-6-11-26-14-18)23-9-5-8-20(24(19)23)21(28-22)12-17(2)3/h4-9,11,14,16-17,21-22,28H,1,10,12-13,15H2,2-3H3,(H,27,30)/t21-,22-/m0/s1
InChIKeyDGADBDJBBXYLAD-VXKWHMMOSA-N
XLogP3.99
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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)-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)-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
[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
(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
N-prop-2-enyl-3-pyridin-3-ylpropanamide
CID 60667734
2-N-prop-2-enyl-6-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109094037
(3R)-N-(2-pyridin-3-ylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61178129
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 51234910

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCNC(=O)[C@@H]1Cc2cn(Cc3cccnc3)c3cccc(c23)[C@H](CC(C)C)N1.
What is the InChIKey of (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?
The InChIKey is DGADBDJBBXYLAD-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H30N4O/c1-4-10-27-25(30)22-13-19-16-29(15-18-7-6-11-26-14-18)23-9-5-8-20(24(19)23)21(28-22)12-17(2)3/h4-9,11,14,16-17,21-22,28H,1,10,12-13,15H2,2-3H3,(H,27,30)/t21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.54 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51138020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).