[4-[(1-cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen

C32H48N4O3 — CID 157036198

IUPAC[4-[(1-cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen
SMILESC.CC1C=CC=CC=C1C1CN(C)CCN1C(=O)c1ccc(NC(C)(O)C2CC2)cc1N1CCC2(COC2)C1.[H][H]
InChIInChI=1S/C31H42N4O3.CH4.H2/c1-22-7-5-4-6-8-25(22)28-18-33(3)15-16-35(28)29(36)26-12-11-24(32-30(2,37)23-9-10-23)17-27(26)34-14-13-31(19-34)20-38-21-31;;/h4-8,11-12,17,22-23,28,32,37H,9-10,13-16,18-21H2,1-3H3;1H4;1H
InChIKeyQXADMDCQVVUABA-UHFFFAOYSA-N
MW536.76 g/mol
LogP4.77
Rot. Bonds6

About [4-[(1-cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen

[4-[(1-cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen (PubChem CID 157036198) has the molecular formula C32H48N4O3 and a molecular weight of 536.76 g/mol. Its IUPAC name is [4-[(1-cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen.

Molecular Properties

Compound Name[4-[(1-cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen
PubChem CID157036198
Molecular FormulaC32H48N4O3
Molecular Weight536.76 g/mol
Exact Mass536.37
IUPAC Name[4-[(1-cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen
SMILESC.CC1C=CC=CC=C1C1CN(C)CCN1C(=O)c1ccc(NC(C)(O)C2CC2)cc1N1CCC2(COC2)C1.[H][H]
InChIInChI=1S/C31H42N4O3.CH4.H2/c1-22-7-5-4-6-8-25(22)28-18-33(3)15-16-35(28)29(36)26-12-11-24(32-30(2,37)23-9-10-23)17-27(26)34-14-13-31(19-34)20-38-21-31;;/h4-8,11-12,17,22-23,28,32,37H,9-10,13-16,18-21H2,1-3H3;1H4;1H
InChIKeyQXADMDCQVVUABA-UHFFFAOYSA-N
XLogP4.77
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.76
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen?
The IUPAC name of [4-[(1-cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen (CID 157036198) is [4-[(1-cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen.
What is the SMILES notation for [4-[(1-cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen?
The canonical SMILES for [4-[(1-cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen is C.CC1C=CC=CC=C1C1CN(C)CCN1C(=O)c1ccc(NC(C)(O)C2CC2)cc1N1CCC2(COC2)C1.[H][H].
What is the InChIKey of [4-[(1-cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen?
The InChIKey is QXADMDCQVVUABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3.CH4.H2/c1-22-7-5-4-6-8-25(22)28-18-33(3)15-16-35(28)29(36)26-12-11-24(32-30(2,37)23-9-10-23)17-27(26)34-14-13-31(19-34)20-38-21-31;;/h4-8,11-12,17,22-23,28,32,37H,9-10,13-16,18-21H2,1-3H3;1H4;1H.
What are the key properties of [4-[(1-cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen?
[4-[(1-cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen has a molecular weight of 536.76 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen is sourced from PubChem (CID 157036198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).