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

C30H34ClN3O5 — CID 90856061

IUPAC(1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC(c3ccc(CCCO)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2C(=O)O
InChIInChI=1S/C30H34ClN3O5/c1-19(36)32-17-24-15-25(21-10-8-20(9-11-21)5-4-14-35)28(27(18-32)34(24)30(38)39)29(37)33(23-12-13-23)16-22-6-2-3-7-26(22)31/h2-3,6-11,23-24,27,35H,4-5,12-18H2,1H3,(H,38,39)/t24-,27-/m1/s1
InChIKeyOAUYJDGWDHSVRC-SHQCIBLASA-N
MW552.07 g/mol
LogP4.19
Rot. Bonds8

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

(1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 90856061) has the molecular formula C30H34ClN3O5 and a molecular weight of 552.07 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)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-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
PubChem CID90856061
Molecular FormulaC30H34ClN3O5
Molecular Weight552.07 g/mol
Exact Mass551.22
IUPAC Name(1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC(c3ccc(CCCO)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2C(=O)O
InChIInChI=1S/C30H34ClN3O5/c1-19(36)32-17-24-15-25(21-10-8-20(9-11-21)5-4-14-35)28(27(18-32)34(24)30(38)39)29(37)33(23-12-13-23)16-22-6-2-3-7-26(22)31/h2-3,6-11,23-24,27,35H,4-5,12-18H2,1H3,(H,38,39)/t24-,27-/m1/s1
InChIKeyOAUYJDGWDHSVRC-SHQCIBLASA-N
XLogP4.19
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.07
LogP ≤ 54.19
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-(3-hydroxypropyl)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-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 90856061) is (1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)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-(3-hydroxypropyl)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-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is CC(=O)N1C[C@H]2CC(c3ccc(CCCO)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-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The InChIKey is OAUYJDGWDHSVRC-SHQCIBLASA-N. The full InChI is InChI=1S/C30H34ClN3O5/c1-19(36)32-17-24-15-25(21-10-8-20(9-11-21)5-4-14-35)28(27(18-32)34(24)30(38)39)29(37)33(23-12-13-23)16-22-6-2-3-7-26(22)31/h2-3,6-11,23-24,27,35H,4-5,12-18H2,1H3,(H,38,39)/t24-,27-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
(1R,5S)-3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 552.07 g/mol, XLogP of 4.19, 8 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-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 90856061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).