(1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

C29H32ClN3O5 — CID 91521612

IUPAC(1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC(c3ccc(CCO)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2C(=O)O
InChIInChI=1S/C29H32ClN3O5/c1-18(35)31-16-23-14-24(20-8-6-19(7-9-20)12-13-34)27(26(17-31)33(23)29(37)38)28(36)32(22-10-11-22)15-21-4-2-3-5-25(21)30/h2-9,22-23,26,34H,10-17H2,1H3,(H,37,38)/t23-,26-/m1/s1
InChIKeyFLIFVCIRRPXZIC-ZEQKJWHPSA-N
MW538.04 g/mol
LogP3.80
Rot. Bonds7

About (1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

(1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 91521612) has the molecular formula C29H32ClN3O5 and a molecular weight of 538.04 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
PubChem CID91521612
Molecular FormulaC29H32ClN3O5
Molecular Weight538.04 g/mol
Exact Mass537.20
IUPAC Name(1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC(c3ccc(CCO)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2C(=O)O
InChIInChI=1S/C29H32ClN3O5/c1-18(35)31-16-23-14-24(20-8-6-19(7-9-20)12-13-34)27(26(17-31)33(23)29(37)38)28(36)32(22-10-11-22)15-21-4-2-3-5-25(21)30/h2-9,22-23,26,34H,10-17H2,1H3,(H,37,38)/t23-,26-/m1/s1
InChIKeyFLIFVCIRRPXZIC-ZEQKJWHPSA-N
XLogP3.80
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.04
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The IUPAC name of (1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 91521612) is (1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The canonical SMILES for (1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is CC(=O)N1C[C@H]2CC(c3ccc(CCO)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2C(=O)O.
What is the InChIKey of (1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The InChIKey is FLIFVCIRRPXZIC-ZEQKJWHPSA-N. The full InChI is InChI=1S/C29H32ClN3O5/c1-18(35)31-16-23-14-24(20-8-6-19(7-9-20)12-13-34)27(26(17-31)33(23)29(37)38)28(36)32(22-10-11-22)15-21-4-2-3-5-25(21)30/h2-9,22-23,26,34H,10-17H2,1H3,(H,37,38)/t23-,26-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
(1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 538.04 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 91521612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).