(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

C25H29N3O2 — CID 51138074

IUPAC(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
SMILESCC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCc1ccco1)C2
InChIInChI=1S/C25H29N3O2/c1-4-5-11-28-16-18-14-22(25(29)26-15-19-8-7-12-30-19)27-21(13-17(2)3)20-9-6-10-23(28)24(18)20/h6-10,12,16-17,21-22,27H,11,13-15H2,1-3H3,(H,26,29)/t21-,22-/m0/s1
InChIKeyNBCGGQWNHLRMCW-VXKWHMMOSA-N
MW403.53 g/mol
LogP4.18
Rot. Bonds6

About (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

(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 (PubChem CID 51138074) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51138074
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(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
SMILESCC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCc1ccco1)C2
InChIInChI=1S/C25H29N3O2/c1-4-5-11-28-16-18-14-22(25(29)26-15-19-8-7-12-30-19)27-21(13-17(2)3)20-9-6-10-23(28)24(18)20/h6-10,12,16-17,21-22,27H,11,13-15H2,1-3H3,(H,26,29)/t21-,22-/m0/s1
InChIKeyNBCGGQWNHLRMCW-VXKWHMMOSA-N
XLogP4.18
TPSA59.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-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 75616096
(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)-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
N-(furan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667925
N-(furan-2-ylmethyl)-3-(2-methylpropanoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42748082
N-(furan-2-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 16649113
5-amino-N-(furan-2-ylmethyl)-4-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 82212516
(2R)-N-(furan-2-ylmethyl)-2-hydroxypropanamide
CID 93242884
2-[2-aminoethyl(methyl)amino]-N-(furan-2-ylmethyl)propanamide
CID 61348725
N-(furan-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18134735
N-(furan-2-ylmethyl)morpholine-3-carboxamide;hydrochloride
CID 119958152
(2S,4S)-N-(furan-2-ylmethyl)-2-methylpiperidine-4-carboxamide
CID 120631128

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCc1ccco1)C2.
What is the InChIKey of (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?
The InChIKey is NBCGGQWNHLRMCW-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-4-5-11-28-16-18-14-22(25(29)26-15-19-8-7-12-30-19)27-21(13-17(2)3)20-9-6-10-23(28)24(18)20/h6-10,12,16-17,21-22,27H,11,13-15H2,1-3H3,(H,26,29)/t21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51138074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).