N-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide

C30H45N5O7S2 — CID 91562349

IUPACN-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
SMILESCOC(CN1CCN(S(=O)(=O)CS(C)(=O)=O)CC1)CN1[C@@H]2CC[C@H]1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIInChI=1S/C30H45N5O7S2/c1-21(2)35-28-8-6-5-7-22(28)15-27(30(35)37)29(36)31-23-16-24-9-10-25(17-23)34(24)19-26(42-3)18-32-11-13-33(14-12-32)44(40,41)20-43(4,38)39/h5-8,15,21,23-26H,9-14,16-20H2,1-4H3,(H,31,36)/t23?,24-,25+,26?
InChIKeyMBAMAYJXFDEXFU-WHMVAZNWSA-N
MW651.85 g/mol
LogP1.27
Rot. Bonds11

About N-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide

N-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide (PubChem CID 91562349) has the molecular formula C30H45N5O7S2 and a molecular weight of 651.85 g/mol. Its IUPAC name is N-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
PubChem CID91562349
Molecular FormulaC30H45N5O7S2
Molecular Weight651.85 g/mol
Exact Mass651.28
IUPAC NameN-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
SMILESCOC(CN1CCN(S(=O)(=O)CS(C)(=O)=O)CC1)CN1[C@@H]2CC[C@H]1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIInChI=1S/C30H45N5O7S2/c1-21(2)35-28-8-6-5-7-22(28)15-27(30(35)37)29(36)31-23-16-24-9-10-25(17-23)34(24)19-26(42-3)18-32-11-13-33(14-12-32)44(40,41)20-43(4,38)39/h5-8,15,21,23-26H,9-14,16-20H2,1-4H3,(H,31,36)/t23?,24-,25+,26?
InChIKeyMBAMAYJXFDEXFU-WHMVAZNWSA-N
XLogP1.27
TPSA138.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.85
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
The IUPAC name of N-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide (CID 91562349) is N-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide.
What is the SMILES notation for N-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
The canonical SMILES for N-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide is COC(CN1CCN(S(=O)(=O)CS(C)(=O)=O)CC1)CN1[C@@H]2CC[C@H]1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2.
What is the InChIKey of N-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
The InChIKey is MBAMAYJXFDEXFU-WHMVAZNWSA-N. The full InChI is InChI=1S/C30H45N5O7S2/c1-21(2)35-28-8-6-5-7-22(28)15-27(30(35)37)29(36)31-23-16-24-9-10-25(17-23)34(24)19-26(42-3)18-32-11-13-33(14-12-32)44(40,41)20-43(4,38)39/h5-8,15,21,23-26H,9-14,16-20H2,1-4H3,(H,31,36)/t23?,24-,25+,26?.
What are the key properties of N-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
N-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide has a molecular weight of 651.85 g/mol, XLogP of 1.27, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide is sourced from PubChem (CID 91562349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).