2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C33H40N2O4 — CID 88502270

IUPAC2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCC(Cc1cccc2ccccc12)(NC(=O)OC1CCC2CCCC1C2)C(=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C33H40N2O4/c1-33(21-27-15-8-13-25-12-5-6-16-29(25)27,31(37)34-28(22-36)20-23-9-3-2-4-10-23)35-32(38)39-30-18-17-24-11-7-14-26(30)19-24/h2-6,8-10,12-13,15-16,24,26,28,30,36H,7,11,14,17-22H2,1H3,(H,34,37)(H,35,38)
InChIKeyDXMSBUPLLSJDEN-UHFFFAOYSA-N
MW528.69 g/mol
LogP5.56
Rot. Bonds9

About 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 88502270) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
PubChem CID88502270
Molecular FormulaC33H40N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC Name2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCC(Cc1cccc2ccccc12)(NC(=O)OC1CCC2CCCC1C2)C(=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C33H40N2O4/c1-33(21-27-15-8-13-25-12-5-6-16-29(25)27,31(37)34-28(22-36)20-23-9-3-2-4-10-23)35-32(38)39-30-18-17-24-11-7-14-26(30)19-24/h2-6,8-10,12-13,15-16,24,26,28,30,36H,7,11,14,17-22H2,1H3,(H,34,37)(H,35,38)
InChIKeyDXMSBUPLLSJDEN-UHFFFAOYSA-N
XLogP5.56
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 88502270) is 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CC(Cc1cccc2ccccc12)(NC(=O)OC1CCC2CCCC1C2)C(=O)NC(CO)Cc1ccccc1.
What is the InChIKey of 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is DXMSBUPLLSJDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-33(21-27-15-8-13-25-12-5-6-16-29(25)27,31(37)34-28(22-36)20-23-9-3-2-4-10-23)35-32(38)39-30-18-17-24-11-7-14-26(30)19-24/h2-6,8-10,12-13,15-16,24,26,28,30,36H,7,11,14,17-22H2,1H3,(H,34,37)(H,35,38).
What are the key properties of 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 528.69 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 88502270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).