[(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone

C36H42Cl2N4O2S — CID 163562654

IUPAC[(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
SMILESCC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCNC3(CC3)C2)SC2=N[C@@H](c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)CCC21
InChIInChI=1S/C36H42Cl2N4O2S/c1-21(2)30-28-14-13-27(23-5-9-25(37)10-6-23)31(24-7-11-26(38)12-8-24)40-33(28)45-32(30)35(44)42-22(3)4-15-29(42)34(43)41-19-18-39-36(20-41)16-17-36/h5-12,21-22,27-29,31,39H,4,13-20H2,1-3H3/t22-,27?,28?,29+,31+/m1/s1
InChIKeyFSOGUQCBIGBKOK-FSVJRYLASA-N
MW665.73 g/mol
LogP7.63
Rot. Bonds5

About [(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone

[(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone (PubChem CID 163562654) has the molecular formula C36H42Cl2N4O2S and a molecular weight of 665.73 g/mol. Its IUPAC name is [(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone.

Molecular Properties

Compound Name[(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
PubChem CID163562654
Molecular FormulaC36H42Cl2N4O2S
Molecular Weight665.73 g/mol
Exact Mass664.24
IUPAC Name[(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
SMILESCC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCNC3(CC3)C2)SC2=N[C@@H](c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)CCC21
InChIInChI=1S/C36H42Cl2N4O2S/c1-21(2)30-28-14-13-27(23-5-9-25(37)10-6-23)31(24-7-11-26(38)12-8-24)40-33(28)45-32(30)35(44)42-22(3)4-15-29(42)34(43)41-19-18-39-36(20-41)16-17-36/h5-12,21-22,27-29,31,39H,4,13-20H2,1-3H3/t22-,27?,28?,29+,31+/m1/s1
InChIKeyFSOGUQCBIGBKOK-FSVJRYLASA-N
XLogP7.63
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.73
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone with MolForge

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Related Compounds

[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 44596000
[(5R)-1-[5-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 70237292
[(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 67058383
[(2S,5R)-1-[(5R,6S)-5-(3-chloro-4-methylphenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 88967188
[(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-methoxyphenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 67058457
[(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-hydroxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 87252747
[(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 87252728
[(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-phenylmethoxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 87252808
[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone
CID 72734404
[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone
CID 58006924
[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3S)-4-(3-hydroxypropyl)-3-methylpiperazin-1-yl]methanone
CID 58006991
[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone
CID 58007144

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?
The IUPAC name of [(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone (CID 163562654) is [(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone.
What is the SMILES notation for [(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?
The canonical SMILES for [(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone is CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCNC3(CC3)C2)SC2=N[C@@H](c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)CCC21.
What is the InChIKey of [(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?
The InChIKey is FSOGUQCBIGBKOK-FSVJRYLASA-N. The full InChI is InChI=1S/C36H42Cl2N4O2S/c1-21(2)30-28-14-13-27(23-5-9-25(37)10-6-23)31(24-7-11-26(38)12-8-24)40-33(28)45-32(30)35(44)42-22(3)4-15-29(42)34(43)41-19-18-39-36(20-41)16-17-36/h5-12,21-22,27-29,31,39H,4,13-20H2,1-3H3/t22-,27?,28?,29+,31+/m1/s1.
What are the key properties of [(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?
[(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone has a molecular weight of 665.73 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-1-[(7R)-6,7-bis(4-chlorophenyl)-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-thieno[2,3-b]azepine-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone is sourced from PubChem (CID 163562654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).