N-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide

C34H34FN7O4S2 — CID 146211595

IUPACN-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)Nc2cc(-c3cc4c5c(cnc4cc3F)N(C)C(=O)C53CN(c4ccccc4)C3)cnc2OCCNC(C)C)s1
InChIInChI=1S/C34H34FN7O4S2/c1-20(2)36-10-11-46-32-28(40-48(44,45)30-17-37-21(3)47-30)12-22(15-39-32)24-13-25-27(14-26(24)35)38-16-29-31(25)34(33(43)41(29)4)18-42(19-34)23-8-6-5-7-9-23/h5-9,12-17,20,36,40H,10-11,18-19H2,1-4H3
InChIKeyDMVMOAKNUOWIEV-UHFFFAOYSA-N
MW687.82 g/mol
LogP5.11
Rot. Bonds10

About N-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide

N-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 146211595) has the molecular formula C34H34FN7O4S2 and a molecular weight of 687.82 g/mol. Its IUPAC name is N-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide
PubChem CID146211595
Molecular FormulaC34H34FN7O4S2
Molecular Weight687.82 g/mol
Exact Mass687.21
IUPAC NameN-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)Nc2cc(-c3cc4c5c(cnc4cc3F)N(C)C(=O)C53CN(c4ccccc4)C3)cnc2OCCNC(C)C)s1
InChIInChI=1S/C34H34FN7O4S2/c1-20(2)36-10-11-46-32-28(40-48(44,45)30-17-37-21(3)47-30)12-22(15-39-32)24-13-25-27(14-26(24)35)38-16-29-31(25)34(33(43)41(29)4)18-42(19-34)23-8-6-5-7-9-23/h5-9,12-17,20,36,40H,10-11,18-19H2,1-4H3
InChIKeyDMVMOAKNUOWIEV-UHFFFAOYSA-N
XLogP5.11
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.82
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide (CID 146211595) is N-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide is Cc1ncc(S(=O)(=O)Nc2cc(-c3cc4c5c(cnc4cc3F)N(C)C(=O)C53CN(c4ccccc4)C3)cnc2OCCNC(C)C)s1.
What is the InChIKey of N-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is DMVMOAKNUOWIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O4S2/c1-20(2)36-10-11-46-32-28(40-48(44,45)30-17-37-21(3)47-30)12-22(15-39-32)24-13-25-27(14-26(24)35)38-16-29-31(25)34(33(43)41(29)4)18-42(19-34)23-8-6-5-7-9-23/h5-9,12-17,20,36,40H,10-11,18-19H2,1-4H3.
What are the key properties of N-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide?
N-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 687.82 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7'-fluoro-3'-methyl-2'-oxo-1-phenylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]-2-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 146211595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).