(1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine

C25H35N5O2 — CID 90322978

IUPAC(1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine
SMILESCc1nnc([C@H]2CO[C@H]3OCC[C@H]32)n1C1CC2CCC(C1)N2CC[C@H](N)c1ccccc1
InChIInChI=1S/C25H35N5O2/c1-16-27-28-24(22-15-32-25-21(22)10-12-31-25)30(16)20-13-18-7-8-19(14-20)29(18)11-9-23(26)17-5-3-2-4-6-17/h2-6,18-23,25H,7-15,26H2,1H3/t18?,19?,20?,21-,22-,23-,25+/m0/s1
InChIKeyOGUBXYPZVNHBIQ-SPDYKPNFSA-N
MW437.59 g/mol
LogP3.32
Rot. Bonds6

About (1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine

(1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine (PubChem CID 90322978) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is (1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine.

Molecular Properties

Compound Name(1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine
PubChem CID90322978
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name(1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine
SMILESCc1nnc([C@H]2CO[C@H]3OCC[C@H]32)n1C1CC2CCC(C1)N2CC[C@H](N)c1ccccc1
InChIInChI=1S/C25H35N5O2/c1-16-27-28-24(22-15-32-25-21(22)10-12-31-25)30(16)20-13-18-7-8-19(14-20)29(18)11-9-23(26)17-5-3-2-4-6-17/h2-6,18-23,25H,7-15,26H2,1H3/t18?,19?,20?,21-,22-,23-,25+/m0/s1
InChIKeyOGUBXYPZVNHBIQ-SPDYKPNFSA-N
XLogP3.32
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine with MolForge

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Related Compounds

(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine
CID 11245572
3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine
CID 142004087
4-azidobutanoyl chloride;4-azido-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]butanamide;(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine
CID 157425060
4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile
CID 66868444
9H-fluoren-9-yl N-[2-[4-[8-(3-amino-3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-N-methylcarbamate
CID 174185671
3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane
CID 71089222
N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide
CID 71590612
2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid
CID 176954503
3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine;prop-1-en-2-ylcyclobutane
CID 142004086
tert-butyl N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
CID 20609980
2-(2,5-dimethylmorpholin-4-yl)-1-phenylethanamine
CID 43544546
N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]benzamide
CID 122668161

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine?
The IUPAC name of (1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine (CID 90322978) is (1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine.
What is the SMILES notation for (1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine?
The canonical SMILES for (1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine is Cc1nnc([C@H]2CO[C@H]3OCC[C@H]32)n1C1CC2CCC(C1)N2CC[C@H](N)c1ccccc1.
What is the InChIKey of (1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine?
The InChIKey is OGUBXYPZVNHBIQ-SPDYKPNFSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-16-27-28-24(22-15-32-25-21(22)10-12-31-25)30(16)20-13-18-7-8-19(14-20)29(18)11-9-23(26)17-5-3-2-4-6-17/h2-6,18-23,25H,7-15,26H2,1H3/t18?,19?,20?,21-,22-,23-,25+/m0/s1.
What are the key properties of (1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine?
(1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine has a molecular weight of 437.59 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[3-[3-[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine is sourced from PubChem (CID 90322978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).