N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide

C25H32N4O3 — CID 163068324

IUPACN-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@H]2CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccco1
InChIInChI=1S/C25H32N4O3/c30-24-5-1-3-22-19-9-17(13-29(22)24)12-27(14-19)15-20-16-28-7-6-18(20)10-21(28)11-26-25(31)23-4-2-8-32-23/h1-5,8,17-21H,6-7,9-16H2,(H,26,31)/t17-,18+,19-,20-,21-/m1/s1
InChIKeyUSGVVKAVNFJEGK-FDKIHUSFSA-N
MW436.56 g/mol
LogP2.00
Rot. Bonds5

About N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide

N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide (PubChem CID 163068324) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
PubChem CID163068324
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@H]2CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccco1
InChIInChI=1S/C25H32N4O3/c30-24-5-1-3-22-19-9-17(13-29(22)24)12-27(14-19)15-20-16-28-7-6-18(20)10-21(28)11-26-25(31)23-4-2-8-32-23/h1-5,8,17-21H,6-7,9-16H2,(H,26,31)/t17-,18+,19-,20-,21-/m1/s1
InChIKeyUSGVVKAVNFJEGK-FDKIHUSFSA-N
XLogP2.00
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide with MolForge

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Related Compounds

1-[[5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 74736365
1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40780206
N-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 162789665
1-[[(2R,4S,5S)-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
CID 40780240
1-[[5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
CID 74736399
4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162803970
N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide
CID 3698697
2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid
CID 25312706
N-[(1R,9S)-11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide
CID 11884410
(1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 927940
N-[[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 74735859
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide (CID 163068324) is N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide is O=C(NC[C@H]1C[C@@H]2CCN1C[C@H]2CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccco1.
What is the InChIKey of N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
The InChIKey is USGVVKAVNFJEGK-FDKIHUSFSA-N. The full InChI is InChI=1S/C25H32N4O3/c30-24-5-1-3-22-19-9-17(13-29(22)24)12-27(14-19)15-20-16-28-7-6-18(20)10-21(28)11-26-25(31)23-4-2-8-32-23/h1-5,8,17-21H,6-7,9-16H2,(H,26,31)/t17-,18+,19-,20-,21-/m1/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 163068324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).