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

C25H36N4O2 — CID 51138116

IUPAC(9S,11S)-9-(2-methylpropyl)-N-(2-morpholin-4-ylethyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
SMILESC=CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCCN1CCOCC1)C2
InChIInChI=1S/C25H36N4O2/c1-4-9-29-17-19-16-22(25(30)26-8-10-28-11-13-31-14-12-28)27-21(15-18(2)3)20-6-5-7-23(29)24(19)20/h4-7,17-18,21-22,27H,1,8-16H2,2-3H3,(H,26,30)/t21-,22-/m0/s1
InChIKeyHOTOJZPGHJFMGF-VXKWHMMOSA-N
MW424.59 g/mol
LogP2.88
Rot. Bonds8

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

(9S,11S)-9-(2-methylpropyl)-N-(2-morpholin-4-ylethyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide (PubChem CID 51138116) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is (9S,11S)-9-(2-methylpropyl)-N-(2-morpholin-4-ylethyl)-3-prop-2-enyl-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-(2-morpholin-4-ylethyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
PubChem CID51138116
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name(9S,11S)-9-(2-methylpropyl)-N-(2-morpholin-4-ylethyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
SMILESC=CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCCN1CCOCC1)C2
InChIInChI=1S/C25H36N4O2/c1-4-9-29-17-19-16-22(25(30)26-8-10-28-11-13-31-14-12-28)27-21(15-18(2)3)20-6-5-7-23(29)24(19)20/h4-7,17-18,21-22,27H,1,8-16H2,2-3H3,(H,26,30)/t21-,22-/m0/s1
InChIKeyHOTOJZPGHJFMGF-VXKWHMMOSA-N
XLogP2.88
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S,11S)-9-(2-methylpropyl)-N-(2-morpholin-4-ylethyl)-3-prop-2-enyl-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-(2-morpholin-4-ylethyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide (CID 51138116) is (9S,11S)-9-(2-methylpropyl)-N-(2-morpholin-4-ylethyl)-3-prop-2-enyl-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-(2-morpholin-4-ylethyl)-3-prop-2-enyl-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-(2-morpholin-4-ylethyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide is C=CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCCN1CCOCC1)C2.
What is the InChIKey of (9S,11S)-9-(2-methylpropyl)-N-(2-morpholin-4-ylethyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The InChIKey is HOTOJZPGHJFMGF-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-4-9-29-17-19-16-22(25(30)26-8-10-28-11-13-31-14-12-28)27-21(15-18(2)3)20-6-5-7-23(29)24(19)20/h4-7,17-18,21-22,27H,1,8-16H2,2-3H3,(H,26,30)/t21-,22-/m0/s1.
What are the key properties of (9S,11S)-9-(2-methylpropyl)-N-(2-morpholin-4-ylethyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
(9S,11S)-9-(2-methylpropyl)-N-(2-morpholin-4-ylethyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11S)-9-(2-methylpropyl)-N-(2-morpholin-4-ylethyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide is sourced from PubChem (CID 51138116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).