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

C22H31N3O2 — CID 51138126

IUPAC(9S,11S)-N-(2-methoxyethyl)-9-(2-methylpropyl)-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)NCCOC)C2
InChIInChI=1S/C22H31N3O2/c1-5-10-25-14-16-13-19(22(26)23-9-11-27-4)24-18(12-15(2)3)17-7-6-8-20(25)21(16)17/h5-8,14-15,18-19,24H,1,9-13H2,2-4H3,(H,23,26)/t18-,19-/m0/s1
InChIKeyPIBMECLPDZJQAJ-OALUTQOASA-N
MW369.51 g/mol
LogP3.19
Rot. Bonds8

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

(9S,11S)-N-(2-methoxyethyl)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide (PubChem CID 51138126) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (9S,11S)-N-(2-methoxyethyl)-9-(2-methylpropyl)-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)-N-(2-methoxyethyl)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
PubChem CID51138126
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(9S,11S)-N-(2-methoxyethyl)-9-(2-methylpropyl)-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)NCCOC)C2
InChIInChI=1S/C22H31N3O2/c1-5-10-25-14-16-13-19(22(26)23-9-11-27-4)24-18(12-15(2)3)17-7-6-8-20(25)21(16)17/h5-8,14-15,18-19,24H,1,9-13H2,2-4H3,(H,23,26)/t18-,19-/m0/s1
InChIKeyPIBMECLPDZJQAJ-OALUTQOASA-N
XLogP3.19
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S,11S)-N-(2-methoxyethyl)-9-(2-methylpropyl)-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)-N-(2-methoxyethyl)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide (CID 51138126) is (9S,11S)-N-(2-methoxyethyl)-9-(2-methylpropyl)-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)-N-(2-methoxyethyl)-9-(2-methylpropyl)-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)-N-(2-methoxyethyl)-9-(2-methylpropyl)-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)NCCOC)C2.
What is the InChIKey of (9S,11S)-N-(2-methoxyethyl)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The InChIKey is PIBMECLPDZJQAJ-OALUTQOASA-N. The full InChI is InChI=1S/C22H31N3O2/c1-5-10-25-14-16-13-19(22(26)23-9-11-27-4)24-18(12-15(2)3)17-7-6-8-20(25)21(16)17/h5-8,14-15,18-19,24H,1,9-13H2,2-4H3,(H,23,26)/t18-,19-/m0/s1.
What are the key properties of (9S,11S)-N-(2-methoxyethyl)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
(9S,11S)-N-(2-methoxyethyl)-9-(2-methylpropyl)-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 369.51 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11S)-N-(2-methoxyethyl)-9-(2-methylpropyl)-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 51138126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).