4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide

C28H25Cl2N5O2 — CID 10602385

IUPAC4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
SMILESNc1c(Cl)cc(C(=O)N[C@@H]2N=C(c3ccccc3)c3cc(N4CCCC4)cc4c3N(CC4)C2=O)cc1Cl
InChIInChI=1S/C28H25Cl2N5O2/c29-21-13-18(14-22(30)23(21)31)27(36)33-26-28(37)35-11-8-17-12-19(34-9-4-5-10-34)15-20(25(17)35)24(32-26)16-6-2-1-3-7-16/h1-3,6-7,12-15,26H,4-5,8-11,31H2,(H,33,36)/t26-/m0/s1
InChIKeyNMVLJLKIUKOKSB-SANMLTNESA-N
MW534.45 g/mol
LogP4.67
Rot. Bonds4

About 4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide

4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide (PubChem CID 10602385) has the molecular formula C28H25Cl2N5O2 and a molecular weight of 534.45 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide.

Molecular Properties

Compound Name4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
PubChem CID10602385
Molecular FormulaC28H25Cl2N5O2
Molecular Weight534.45 g/mol
Exact Mass533.14
IUPAC Name4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
SMILESNc1c(Cl)cc(C(=O)N[C@@H]2N=C(c3ccccc3)c3cc(N4CCCC4)cc4c3N(CC4)C2=O)cc1Cl
InChIInChI=1S/C28H25Cl2N5O2/c29-21-13-18(14-22(30)23(21)31)27(36)33-26-28(37)35-11-8-17-12-19(34-9-4-5-10-34)15-20(25(17)35)24(32-26)16-6-2-1-3-7-16/h1-3,6-7,12-15,26H,4-5,8-11,31H2,(H,33,36)/t26-/m0/s1
InChIKeyNMVLJLKIUKOKSB-SANMLTNESA-N
XLogP4.67
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.45
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
The IUPAC name of 4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide (CID 10602385) is 4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
The canonical SMILES for 4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide is Nc1c(Cl)cc(C(=O)N[C@@H]2N=C(c3ccccc3)c3cc(N4CCCC4)cc4c3N(CC4)C2=O)cc1Cl.
What is the InChIKey of 4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
The InChIKey is NMVLJLKIUKOKSB-SANMLTNESA-N. The full InChI is InChI=1S/C28H25Cl2N5O2/c29-21-13-18(14-22(30)23(21)31)27(36)33-26-28(37)35-11-8-17-12-19(34-9-4-5-10-34)15-20(25(17)35)24(32-26)16-6-2-1-3-7-16/h1-3,6-7,12-15,26H,4-5,8-11,31H2,(H,33,36)/t26-/m0/s1.
What are the key properties of 4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide has a molecular weight of 534.45 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-N-[(11R)-12-oxo-9-phenyl-6-pyrrolidin-1-yl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide is sourced from PubChem (CID 10602385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).