(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C30H31Cl2N9O2 — CID 59559764

IUPAC(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)N3CCN4CCC3CC4)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C30H31Cl2N9O2/c1-19-2-4-20(5-3-19)28-29(32)36-30(35-28)24(17-27(43)40-15-14-39-12-10-23(40)11-13-39)34-26(42)9-6-21-16-22(31)7-8-25(21)41-18-33-37-38-41/h2-9,16,18,23-24H,10-15,17H2,1H3,(H,34,42)(H,35,36)/b9-6+/t24-/m0/s1
InChIKeyXCPYQXINLWRAFX-OKHPUOTASA-N
MW620.55 g/mol
LogP4.24
Rot. Bonds8

About (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 59559764) has the molecular formula C30H31Cl2N9O2 and a molecular weight of 620.55 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID59559764
Molecular FormulaC30H31Cl2N9O2
Molecular Weight620.55 g/mol
Exact Mass619.20
IUPAC Name(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)N3CCN4CCC3CC4)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C30H31Cl2N9O2/c1-19-2-4-20(5-3-19)28-29(32)36-30(35-28)24(17-27(43)40-15-14-39-12-10-23(40)11-13-39)34-26(42)9-6-21-16-22(31)7-8-25(21)41-18-33-37-38-41/h2-9,16,18,23-24H,10-15,17H2,1H3,(H,34,42)(H,35,36)/b9-6+/t24-/m0/s1
InChIKeyXCPYQXINLWRAFX-OKHPUOTASA-N
XLogP4.24
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 59559764) is (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is Cc1ccc(-c2nc([C@H](CC(=O)N3CCN4CCC3CC4)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is XCPYQXINLWRAFX-OKHPUOTASA-N. The full InChI is InChI=1S/C30H31Cl2N9O2/c1-19-2-4-20(5-3-19)28-29(32)36-30(35-28)24(17-27(43)40-15-14-39-12-10-23(40)11-13-39)34-26(42)9-6-21-16-22(31)7-8-25(21)41-18-33-37-38-41/h2-9,16,18,23-24H,10-15,17H2,1H3,(H,34,42)(H,35,36)/b9-6+/t24-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 620.55 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 59559764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).