5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one

C55H61F3N9O5+ — CID 177356367

IUPAC5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCNc1cc(=O)n(-c2ccnc3c2C=C([C@H](C)N2CC=C(c4c(F)cc(C(=O)N5CCC(C=[N+]6CCN(c7ccc8c(c7)C7(CC7)C(=O)N8C7CCC(=O)NC7O)CC6)CC5)cc4F)CC2)C(C)C3)cc1F
InChIInChI=1S/C55H60F3N9O5/c1-32-24-44-39(46(8-15-60-44)66-31-43(58)45(59-3)29-50(66)69)28-38(32)33(2)63-18-11-35(12-19-63)51-41(56)25-36(26-42(51)57)53(71)65-16-9-34(10-17-65)30-62-20-22-64(23-21-62)37-4-5-47-40(27-37)55(13-14-55)54(72)67(47)48-6-7-49(68)61-52(48)70/h4-5,8,11,15,25-34,48,52,70H,6-7,9-10,12-14,16-24H2,1-3H3,(H-,59,61,68,69)/p+1/t32?,33-,48?,52?/m0/s1
InChIKeyUNXKMQQOBXGJID-SPOHRFBQSA-O
MW985.14 g/mol
LogP5.88
Rot. Bonds9

About 5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one

5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 177356367) has the molecular formula C55H61F3N9O5+ and a molecular weight of 985.14 g/mol. Its IUPAC name is 5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID177356367
Molecular FormulaC55H61F3N9O5+
Molecular Weight985.14 g/mol
Exact Mass984.47
IUPAC Name5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCNc1cc(=O)n(-c2ccnc3c2C=C([C@H](C)N2CC=C(c4c(F)cc(C(=O)N5CCC(C=[N+]6CCN(c7ccc8c(c7)C7(CC7)C(=O)N8C7CCC(=O)NC7O)CC6)CC5)cc4F)CC2)C(C)C3)cc1F
InChIInChI=1S/C55H60F3N9O5/c1-32-24-44-39(46(8-15-60-44)66-31-43(58)45(59-3)29-50(66)69)28-38(32)33(2)63-18-11-35(12-19-63)51-41(56)25-36(26-42(51)57)53(71)65-16-9-34(10-17-65)30-62-20-22-64(23-21-62)37-4-5-47-40(27-37)55(13-14-55)54(72)67(47)48-6-7-49(68)61-52(48)70/h4-5,8,11,15,25-34,48,52,70H,6-7,9-10,12-14,16-24H2,1-3H3,(H-,59,61,68,69)/p+1/t32?,33-,48?,52?/m0/s1
InChIKeyUNXKMQQOBXGJID-SPOHRFBQSA-O
XLogP5.88
TPSA146.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.14
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of 5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one (CID 177356367) is 5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for 5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for 5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one is CNc1cc(=O)n(-c2ccnc3c2C=C([C@H](C)N2CC=C(c4c(F)cc(C(=O)N5CCC(C=[N+]6CCN(c7ccc8c(c7)C7(CC7)C(=O)N8C7CCC(=O)NC7O)CC6)CC5)cc4F)CC2)C(C)C3)cc1F.
What is the InChIKey of 5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is UNXKMQQOBXGJID-SPOHRFBQSA-O. The full InChI is InChI=1S/C55H60F3N9O5/c1-32-24-44-39(46(8-15-60-44)66-31-43(58)45(59-3)29-50(66)69)28-38(32)33(2)63-18-11-35(12-19-63)51-41(56)25-36(26-42(51)57)53(71)65-16-9-34(10-17-65)30-62-20-22-64(23-21-62)37-4-5-47-40(27-37)55(13-14-55)54(72)67(47)48-6-7-49(68)61-52(48)70/h4-5,8,11,15,25-34,48,52,70H,6-7,9-10,12-14,16-24H2,1-3H3,(H-,59,61,68,69)/p+1/t32?,33-,48?,52?/m0/s1.
What are the key properties of 5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one?
5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 985.14 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methylidene]piperazin-4-ium-1-yl]-1'-(2-hydroxy-6-oxopiperidin-3-yl)spiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 177356367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).