1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde

C25H32N6O3 — CID 126567837

IUPAC1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde
SMILESCC1=C(N(C)[C@H](C)CC2(C=O)CCC(NCc3ccc4c(c3)Cn3nnnc3-4)CC2)COC1=O
InChIInChI=1S/C25H32N6O3/c1-16(30(3)22-14-34-24(33)17(22)2)11-25(15-32)8-6-20(7-9-25)26-12-18-4-5-21-19(10-18)13-31-23(21)27-28-29-31/h4-5,10,15-16,20,26H,6-9,11-14H2,1-3H3/t16-,20?,25?/m1/s1
InChIKeyPGUVBHQMPQXFLQ-UDICXMBJSA-N
MW464.57 g/mol
LogP2.46
Rot. Bonds8

About 1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde

1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde (PubChem CID 126567837) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde
PubChem CID126567837
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde
SMILESCC1=C(N(C)[C@H](C)CC2(C=O)CCC(NCc3ccc4c(c3)Cn3nnnc3-4)CC2)COC1=O
InChIInChI=1S/C25H32N6O3/c1-16(30(3)22-14-34-24(33)17(22)2)11-25(15-32)8-6-20(7-9-25)26-12-18-4-5-21-19(10-18)13-31-23(21)27-28-29-31/h4-5,10,15-16,20,26H,6-9,11-14H2,1-3H3/t16-,20?,25?/m1/s1
InChIKeyPGUVBHQMPQXFLQ-UDICXMBJSA-N
XLogP2.46
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one
CID 135212185
3-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one
CID 123758720
(3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one
CID 135212195
(6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 95138472
N-[[4-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62463721
8-methyl-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one
CID 13370473
2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-2-yl)pyridazin-3-yl]methylamino]-2-azaspiro[4.5]decan-1-one
CID 118225217
N-[[4-(3,4-dimethylphenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66481812
N-[[4-[[methyl(2-methylbutyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 55136198
N-[[4-(1,3-dihydro-2-benzofuran-5-yl)-3-methylphenyl]methyl]cyclopropanamine
CID 66480253
2-[4-[(cyclopropylamino)methyl]-2-fluoro-N-methylanilino]propan-1-ol
CID 113426115
8-[4,5-dihydrotetrazolo[1,5-a]quinolin-7-ylmethyl(methyl)amino]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one
CID 118233048

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde?
The IUPAC name of 1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde (CID 126567837) is 1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde is CC1=C(N(C)[C@H](C)CC2(C=O)CCC(NCc3ccc4c(c3)Cn3nnnc3-4)CC2)COC1=O.
What is the InChIKey of 1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde?
The InChIKey is PGUVBHQMPQXFLQ-UDICXMBJSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-16(30(3)22-14-34-24(33)17(22)2)11-25(15-32)8-6-20(7-9-25)26-12-18-4-5-21-19(10-18)13-31-23(21)27-28-29-31/h4-5,10,15-16,20,26H,6-9,11-14H2,1-3H3/t16-,20?,25?/m1/s1.
What are the key properties of 1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde?
1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde has a molecular weight of 464.57 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]propyl]-4-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 126567837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).