4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide

C76H85Cl3N12O6 — CID 123641815

About 4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide

4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide (PubChem CID 123641815) has the molecular formula C76H85Cl3N12O6 and a molecular weight of 1368.95 g/mol. Its IUPAC name is 4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide
• PubChem CID: 123641815
• Molecular Formula: C76H85Cl3N12O6
• Molecular Weight: 1368.95 g/mol
• Exact Mass: 1366.58
• IUPAC Name: 4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide
• SMILES: CC(C)C1CCC2(CC1)N=C(c1cc(Cl)c(OCc3ccccc3)c(Cl)c1)C(=O)N2[C@@H](c1ccc(C(=O)NCC2=NNNC2)cc1)C1CC1.CC(C)C1CCC2(CC1)N=C(c1ccc(OCc3ccccc3)c(Cl)c1)C(=O)N2C(c1ccc(C(=O)NCC2=NNNC2)cc1)C1CC1
• InChI: InChI=1S/C38H42Cl2N6O3.C38H43ClN6O3/c1-23(2)25-14-16-38(17-15-25)43-33(29-18-31(39)35(32(40)19-29)49-22-24-6-4-3-5-7-24)37(48)46(38)34(26-8-9-26)27-10-12-28(13-11-27)36(47)41-20-30-21-42-45-44-30;1-24(2)26-16-18-38(19-17-26)42-34(30-14-15-33(32(39)20-30)48-23-25-6-4-3-5-7-25)37(47)45(38)35(27-8-9-27)28-10-12-29(13-11-28)36(46)40-21-31-22-41-44-43-31/h3-7,10-13,18-19,23,25-26,34,42,45H,8-9,14-17,20-22H2,1-2H3,(H,41,47);3-7,10-15,20,24,26-27,35,41,44H,8-9,16-19,21-23H2,1-2H3,(H,40,46)/t25?,34-,38?;/m1./s1
• InChIKey: DEFNBVFCPQZWJT-PBLISADNSA-N
• XLogP: 13.53
• TPSA: 214.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1368.95
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide?

The IUPAC name of 4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide (CID 123641815) is 4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide.

What is the SMILES notation for 4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide?

The canonical SMILES for 4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide is CC(C)C1CCC2(CC1)N=C(c1cc(Cl)c(OCc3ccccc3)c(Cl)c1)C(=O)N2[C@@H](c1ccc(C(=O)NCC2=NNNC2)cc1)C1CC1.CC(C)C1CCC2(CC1)N=C(c1ccc(OCc3ccccc3)c(Cl)c1)C(=O)N2C(c1ccc(C(=O)NCC2=NNNC2)cc1)C1CC1.

What is the InChIKey of 4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide?

The InChIKey is DEFNBVFCPQZWJT-PBLISADNSA-N. The full InChI is InChI=1S/C38H42Cl2N6O3.C38H43ClN6O3/c1-23(2)25-14-16-38(17-15-25)43-33(29-18-31(39)35(32(40)19-29)49-22-24-6-4-3-5-7-24)37(48)46(38)34(26-8-9-26)27-10-12-28(13-11-27)36(47)41-20-30-21-42-45-44-30;1-24(2)26-16-18-38(19-17-26)42-34(30-14-15-33(32(39)20-30)48-23-25-6-4-3-5-7-25)37(47)45(38)35(27-8-9-27)28-10-12-29(13-11-28)36(46)40-21-31-22-41-44-43-31/h3-7,10-13,18-19,23,25-26,34,42,45H,8-9,14-17,20-22H2,1-2H3,(H,41,47);3-7,10-15,20,24,26-27,35,41,44H,8-9,16-19,21-23H2,1-2H3,(H,40,46)/t25?,34-,38?;/m1./s1.

What are the key properties of 4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide?

4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide has a molecular weight of 1368.95 g/mol, XLogP of 13.53, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide is sourced from PubChem (CID 123641815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).