(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate

C34H39Cl4N3O5 — CID 142670352

IUPAC(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(=O)N1CC2CC(c3ccc(CCCO)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2C(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C34H39Cl4N3O5/c1-21(43)39-19-26-17-27(23-12-10-22(11-13-23)7-6-16-42)30(29(20-39)41(26)32(45)46-33(2,3)34(36,37)38)31(44)40(25-14-15-25)18-24-8-4-5-9-28(24)35/h4-5,8-13,25-26,29,42H,6-7,14-20H2,1-3H3
InChIKeyYPCXBHAYEZVWCQ-UHFFFAOYSA-N
MW711.51 g/mol
LogP6.80
Rot. Bonds9

About (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate

(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 142670352) has the molecular formula C34H39Cl4N3O5 and a molecular weight of 711.51 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Name(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID142670352
Molecular FormulaC34H39Cl4N3O5
Molecular Weight711.51 g/mol
Exact Mass709.16
IUPAC Name(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(=O)N1CC2CC(c3ccc(CCCO)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2C(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C34H39Cl4N3O5/c1-21(43)39-19-26-17-27(23-12-10-22(11-13-23)7-6-16-42)30(29(20-39)41(26)32(45)46-33(2,3)34(36,37)38)31(44)40(25-14-15-25)18-24-8-4-5-9-28(24)35/h4-5,8-13,25-26,29,42H,6-7,14-20H2,1-3H3
InChIKeyYPCXBHAYEZVWCQ-UHFFFAOYSA-N
XLogP6.80
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.51
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 142670352) is (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(=O)N1CC2CC(c3ccc(CCCO)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2C(=O)OC(C)(C)C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is YPCXBHAYEZVWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl4N3O5/c1-21(43)39-19-26-17-27(23-12-10-22(11-13-23)7-6-16-42)30(29(20-39)41(26)32(45)46-33(2,3)34(36,37)38)31(44)40(25-14-15-25)18-24-8-4-5-9-28(24)35/h4-5,8-13,25-26,29,42H,6-7,14-20H2,1-3H3.
What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?
(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 711.51 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(3-hydroxypropyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 142670352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).