5-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]butylamino]-2-formyl-N-methyl-N-(1-oxopentan-2-yl)benzamide

C29H45N3O3 — CID 167279920

IUPAC5-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]butylamino]-2-formyl-N-methyl-N-(1-oxopentan-2-yl)benzamide
SMILESCCCC(C=O)N(C)C(=O)c1cc(NCCCCNC2(C)CC3CC(C)CC(C3)C2)ccc1C=O
InChIInChI=1S/C29H45N3O3/c1-5-8-26(20-34)32(4)28(35)27-16-25(10-9-24(27)19-33)30-11-6-7-12-31-29(3)17-22-13-21(2)14-23(15-22)18-29/h9-10,16,19-23,26,30-31H,5-8,11-15,17-18H2,1-4H3
InChIKeySNFXQRJWHVGJCH-UHFFFAOYSA-N
MW483.70 g/mol
LogP5.33
Rot. Bonds13

About 5-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]butylamino]-2-formyl-N-methyl-N-(1-oxopentan-2-yl)benzamide

5-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]butylamino]-2-formyl-N-methyl-N-(1-oxopentan-2-yl)benzamide (PubChem CID 167279920) has the molecular formula C29H45N3O3 and a molecular weight of 483.70 g/mol. Its IUPAC name is 5-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]butylamino]-2-formyl-N-methyl-N-(1-oxopentan-2-yl)benzamide.

Molecular Properties

Compound Name5-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]butylamino]-2-formyl-N-methyl-N-(1-oxopentan-2-yl)benzamide
PubChem CID167279920
Molecular FormulaC29H45N3O3
Molecular Weight483.70 g/mol
Exact Mass483.35
IUPAC Name5-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]butylamino]-2-formyl-N-methyl-N-(1-oxopentan-2-yl)benzamide
SMILESCCCC(C=O)N(C)C(=O)c1cc(NCCCCNC2(C)CC3CC(C)CC(C3)C2)ccc1C=O
InChIInChI=1S/C29H45N3O3/c1-5-8-26(20-34)32(4)28(35)27-16-25(10-9-24(27)19-33)30-11-6-7-12-31-29(3)17-22-13-21(2)14-23(15-22)18-29/h9-10,16,19-23,26,30-31H,5-8,11-15,17-18H2,1-4H3
InChIKeySNFXQRJWHVGJCH-UHFFFAOYSA-N
XLogP5.33
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]butylamino]-2-formyl-N-methyl-N-(1-oxopentan-2-yl)benzamide?
The IUPAC name of 5-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]butylamino]-2-formyl-N-methyl-N-(1-oxopentan-2-yl)benzamide (CID 167279920) is 5-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]butylamino]-2-formyl-N-methyl-N-(1-oxopentan-2-yl)benzamide.
What is the SMILES notation for 5-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]butylamino]-2-formyl-N-methyl-N-(1-oxopentan-2-yl)benzamide?
The canonical SMILES for 5-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]butylamino]-2-formyl-N-methyl-N-(1-oxopentan-2-yl)benzamide is CCCC(C=O)N(C)C(=O)c1cc(NCCCCNC2(C)CC3CC(C)CC(C3)C2)ccc1C=O.
What is the InChIKey of 5-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]butylamino]-2-formyl-N-methyl-N-(1-oxopentan-2-yl)benzamide?
The InChIKey is SNFXQRJWHVGJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O3/c1-5-8-26(20-34)32(4)28(35)27-16-25(10-9-24(27)19-33)30-11-6-7-12-31-29(3)17-22-13-21(2)14-23(15-22)18-29/h9-10,16,19-23,26,30-31H,5-8,11-15,17-18H2,1-4H3.
What are the key properties of 5-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]butylamino]-2-formyl-N-methyl-N-(1-oxopentan-2-yl)benzamide?
5-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]butylamino]-2-formyl-N-methyl-N-(1-oxopentan-2-yl)benzamide has a molecular weight of 483.70 g/mol, XLogP of 5.33, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]butylamino]-2-formyl-N-methyl-N-(1-oxopentan-2-yl)benzamide is sourced from PubChem (CID 167279920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).