N-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide

C34H38N6O4S — CID 165374152

IUPACN-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide
SMILES[2H]C([2H])(COc1ncc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cc1NS(=O)(=O)c1ccc(C)nc1)CN1CCCCC1
InChIInChI=1S/C34H38N6O4S/c1-23-8-10-26(21-35-23)45(42,43)38-29-19-25(20-37-32(29)44-17-7-16-40-14-4-3-5-15-40)24-9-11-28-27(18-24)31-30(22-36-28)39(2)33(41)34(31)12-6-13-34/h8-11,18-22,38H,3-7,12-17H2,1-2H3/i7D2
InChIKeyHTEMKRCDOPRYIR-RJSZUWSASA-N
MW628.80 g/mol
LogP5.45
Rot. Bonds9

About N-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide

N-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide (PubChem CID 165374152) has the molecular formula C34H38N6O4S and a molecular weight of 628.80 g/mol. Its IUPAC name is N-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide
PubChem CID165374152
Molecular FormulaC34H38N6O4S
Molecular Weight628.80 g/mol
Exact Mass628.28
IUPAC NameN-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide
SMILES[2H]C([2H])(COc1ncc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cc1NS(=O)(=O)c1ccc(C)nc1)CN1CCCCC1
InChIInChI=1S/C34H38N6O4S/c1-23-8-10-26(21-35-23)45(42,43)38-29-19-25(20-37-32(29)44-17-7-16-40-14-4-3-5-15-40)24-9-11-28-27(18-24)31-30(22-36-28)39(2)33(41)34(31)12-6-13-34/h8-11,18-22,38H,3-7,12-17H2,1-2H3/i7D2
InChIKeyHTEMKRCDOPRYIR-RJSZUWSASA-N
XLogP5.45
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide with MolForge

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Related Compounds

5-Methoxy-8,8-dioxo-8lambda6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71042022
US12187742, Example 239
CID 146211580
N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-2-ethyl-1,3-thiazole-5-sulfonamide
CID 146211582
N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide
CID 146212008
US12187742, Example 195
CID 146196870
US12187742, Example 107
CID 146196926
US12187742, Example 88
CID 146196994
US12187742, Example 158
CID 146197001
US12187742, Example 168
CID 146197009
US12187742, Example 215
CID 146197011
US12187742, Example 121
CID 146211589
US12187742, Example 520
CID 146211595

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide?
The IUPAC name of N-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide (CID 165374152) is N-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide.
What is the SMILES notation for N-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide?
The canonical SMILES for N-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide is [2H]C([2H])(COc1ncc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cc1NS(=O)(=O)c1ccc(C)nc1)CN1CCCCC1.
What is the InChIKey of N-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide?
The InChIKey is HTEMKRCDOPRYIR-RJSZUWSASA-N. The full InChI is InChI=1S/C34H38N6O4S/c1-23-8-10-26(21-35-23)45(42,43)38-29-19-25(20-37-32(29)44-17-7-16-40-14-4-3-5-15-40)24-9-11-28-27(18-24)31-30(22-36-28)39(2)33(41)34(31)12-6-13-34/h8-11,18-22,38H,3-7,12-17H2,1-2H3/i7D2.
What are the key properties of N-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide?
N-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide has a molecular weight of 628.80 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide is sourced from PubChem (CID 165374152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).