[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone

C34H47N5O2 — CID 139379691

IUPAC[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone
SMILESCN1NC(C)(C2CCCCCCCC2)c2cc(-c3ccc(C(=O)N4CCN(C(=O)C5(N)CCC5)CC4)cc3)ccc21
InChIInChI=1S/C34H47N5O2/c1-33(28-10-7-5-3-4-6-8-11-28)29-24-27(16-17-30(29)37(2)36-33)25-12-14-26(15-13-25)31(40)38-20-22-39(23-21-38)32(41)34(35)18-9-19-34/h12-17,24,28,36H,3-11,18-23,35H2,1-2H3
InChIKeyDIIWPQYZMBFOLV-UHFFFAOYSA-N
MW557.78 g/mol
LogP5.44
Rot. Bonds4

About [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone

[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone (PubChem CID 139379691) has the molecular formula C34H47N5O2 and a molecular weight of 557.78 g/mol. Its IUPAC name is [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone
PubChem CID139379691
Molecular FormulaC34H47N5O2
Molecular Weight557.78 g/mol
Exact Mass557.37
IUPAC Name[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone
SMILESCN1NC(C)(C2CCCCCCCC2)c2cc(-c3ccc(C(=O)N4CCN(C(=O)C5(N)CCC5)CC4)cc3)ccc21
InChIInChI=1S/C34H47N5O2/c1-33(28-10-7-5-3-4-6-8-11-28)29-24-27(16-17-30(29)37(2)36-33)25-12-14-26(15-13-25)31(40)38-20-22-39(23-21-38)32(41)34(35)18-9-19-34/h12-17,24,28,36H,3-11,18-23,35H2,1-2H3
InChIKeyDIIWPQYZMBFOLV-UHFFFAOYSA-N
XLogP5.44
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.78
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone?
The IUPAC name of [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone (CID 139379691) is [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone.
What is the SMILES notation for [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone?
The canonical SMILES for [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone is CN1NC(C)(C2CCCCCCCC2)c2cc(-c3ccc(C(=O)N4CCN(C(=O)C5(N)CCC5)CC4)cc3)ccc21.
What is the InChIKey of [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone?
The InChIKey is DIIWPQYZMBFOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O2/c1-33(28-10-7-5-3-4-6-8-11-28)29-24-27(16-17-30(29)37(2)36-33)25-12-14-26(15-13-25)31(40)38-20-22-39(23-21-38)32(41)34(35)18-9-19-34/h12-17,24,28,36H,3-11,18-23,35H2,1-2H3.
What are the key properties of [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone?
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone has a molecular weight of 557.78 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone is sourced from PubChem (CID 139379691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).