(2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide

C26H36Cl2N4O3 — CID 59159311

IUPAC(2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide
SMILESCN(C(=O)[C@H](CCN1CCC2(CC2)[C@H](O)C1)N1CCN(c2ccc(Cl)c(Cl)c2)CCC1=O)C1CC1
InChIInChI=1S/C26H36Cl2N4O3/c1-29(18-2-3-18)25(35)22(6-11-30-13-10-26(8-9-26)23(33)17-30)32-15-14-31(12-7-24(32)34)19-4-5-20(27)21(28)16-19/h4-5,16,18,22-23,33H,2-3,6-15,17H2,1H3/t22-,23+/m0/s1
InChIKeyRFMCPKIPRQXALK-XZOQPEGZSA-N
MW523.51 g/mol
LogP3.26
Rot. Bonds7

About (2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide

(2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide (PubChem CID 59159311) has the molecular formula C26H36Cl2N4O3 and a molecular weight of 523.51 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide
PubChem CID59159311
Molecular FormulaC26H36Cl2N4O3
Molecular Weight523.51 g/mol
Exact Mass522.22
IUPAC Name(2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide
SMILESCN(C(=O)[C@H](CCN1CCC2(CC2)[C@H](O)C1)N1CCN(c2ccc(Cl)c(Cl)c2)CCC1=O)C1CC1
InChIInChI=1S/C26H36Cl2N4O3/c1-29(18-2-3-18)25(35)22(6-11-30-13-10-26(8-9-26)23(33)17-30)32-15-14-31(12-7-24(32)34)19-4-5-20(27)21(28)16-19/h4-5,16,18,22-23,33H,2-3,6-15,17H2,1H3/t22-,23+/m0/s1
InChIKeyRFMCPKIPRQXALK-XZOQPEGZSA-N
XLogP3.26
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide?
The IUPAC name of (2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide (CID 59159311) is (2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide.
What is the SMILES notation for (2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide?
The canonical SMILES for (2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide is CN(C(=O)[C@H](CCN1CCC2(CC2)[C@H](O)C1)N1CCN(c2ccc(Cl)c(Cl)c2)CCC1=O)C1CC1.
What is the InChIKey of (2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide?
The InChIKey is RFMCPKIPRQXALK-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H36Cl2N4O3/c1-29(18-2-3-18)25(35)22(6-11-30-13-10-26(8-9-26)23(33)17-30)32-15-14-31(12-7-24(32)34)19-4-5-20(27)21(28)16-19/h4-5,16,18,22-23,33H,2-3,6-15,17H2,1H3/t22-,23+/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide?
(2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide has a molecular weight of 523.51 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide is sourced from PubChem (CID 59159311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).