[4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone

C30H45N5O2 — CID 146199134

IUPAC[4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCN1NCC2(C3CCCCCC3)CCC(c3ccc(C(=O)N4CCN(C(=O)C5(N)CC5)CC4)cc3)CC12
InChIInChI=1S/C30H45N5O2/c1-33-26-20-24(12-13-29(26,21-32-33)25-6-4-2-3-5-7-25)22-8-10-23(11-9-22)27(36)34-16-18-35(19-17-34)28(37)30(31)14-15-30/h8-11,24-26,32H,2-7,12-21,31H2,1H3
InChIKeyIFRXROCKCMUPKB-UHFFFAOYSA-N
MW507.72 g/mol
LogP3.51
Rot. Bonds4

About [4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone

[4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 146199134) has the molecular formula C30H45N5O2 and a molecular weight of 507.72 g/mol. Its IUPAC name is [4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID146199134
Molecular FormulaC30H45N5O2
Molecular Weight507.72 g/mol
Exact Mass507.36
IUPAC Name[4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCN1NCC2(C3CCCCCC3)CCC(c3ccc(C(=O)N4CCN(C(=O)C5(N)CC5)CC4)cc3)CC12
InChIInChI=1S/C30H45N5O2/c1-33-26-20-24(12-13-29(26,21-32-33)25-6-4-2-3-5-7-25)22-8-10-23(11-9-22)27(36)34-16-18-35(19-17-34)28(37)30(31)14-15-30/h8-11,24-26,32H,2-7,12-21,31H2,1H3
InChIKeyIFRXROCKCMUPKB-UHFFFAOYSA-N
XLogP3.51
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.72
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone (CID 146199134) is [4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone is CN1NCC2(C3CCCCCC3)CCC(c3ccc(C(=O)N4CCN(C(=O)C5(N)CC5)CC4)cc3)CC12.
What is the InChIKey of [4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is IFRXROCKCMUPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O2/c1-33-26-20-24(12-13-29(26,21-32-33)25-6-4-2-3-5-7-25)22-8-10-23(11-9-22)27(36)34-16-18-35(19-17-34)28(37)30(31)14-15-30/h8-11,24-26,32H,2-7,12-21,31H2,1H3.
What are the key properties of [4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 507.72 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 146199134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).