N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-phenylmethoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide

C33H36FN5O5S — CID 155599295

IUPACN-[5-(7'-fluoro-3'-methyl-2'-oxo-3-phenylmethoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide
SMILESCC(C)NCCOc1ncc(-c2cc3c4c(cnc3cc2F)N(C)C(=O)C42CC(OCc3ccccc3)C2)cc1NS(C)(=O)=O
InChIInChI=1S/C33H36FN5O5S/c1-20(2)35-10-11-43-31-28(38-45(4,41)42)12-22(17-37-31)24-13-25-27(14-26(24)34)36-18-29-30(25)33(32(40)39(29)3)15-23(16-33)44-19-21-8-6-5-7-9-21/h5-9,12-14,17-18,20,23,35,38H,10-11,15-16,19H2,1-4H3
InChIKeyRXOCQWVMIGRREB-UHFFFAOYSA-N
MW633.75 g/mol
LogP4.78
Rot. Bonds11

About N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-phenylmethoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide

N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-phenylmethoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide (PubChem CID 155599295) has the molecular formula C33H36FN5O5S and a molecular weight of 633.75 g/mol. Its IUPAC name is N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-phenylmethoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(7'-fluoro-3'-methyl-2'-oxo-3-phenylmethoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide
PubChem CID155599295
Molecular FormulaC33H36FN5O5S
Molecular Weight633.75 g/mol
Exact Mass633.24
IUPAC NameN-[5-(7'-fluoro-3'-methyl-2'-oxo-3-phenylmethoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide
SMILESCC(C)NCCOc1ncc(-c2cc3c4c(cnc3cc2F)N(C)C(=O)C42CC(OCc3ccccc3)C2)cc1NS(C)(=O)=O
InChIInChI=1S/C33H36FN5O5S/c1-20(2)35-10-11-43-31-28(38-45(4,41)42)12-22(17-37-31)24-13-25-27(14-26(24)34)36-18-29-30(25)33(32(40)39(29)3)15-23(16-33)44-19-21-8-6-5-7-9-21/h5-9,12-14,17-18,20,23,35,38H,10-11,15-16,19H2,1-4H3
InChIKeyRXOCQWVMIGRREB-UHFFFAOYSA-N
XLogP4.78
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.75
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-phenylmethoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-phenylmethoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide (CID 155599295) is N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-phenylmethoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-phenylmethoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-phenylmethoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide is CC(C)NCCOc1ncc(-c2cc3c4c(cnc3cc2F)N(C)C(=O)C42CC(OCc3ccccc3)C2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-phenylmethoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide?
The InChIKey is RXOCQWVMIGRREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O5S/c1-20(2)35-10-11-43-31-28(38-45(4,41)42)12-22(17-37-31)24-13-25-27(14-26(24)34)36-18-29-30(25)33(32(40)39(29)3)15-23(16-33)44-19-21-8-6-5-7-9-21/h5-9,12-14,17-18,20,23,35,38H,10-11,15-16,19H2,1-4H3.
What are the key properties of N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-phenylmethoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide?
N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-phenylmethoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide has a molecular weight of 633.75 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-phenylmethoxyspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 155599295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).