7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]

C29H33FN5O5S- — CID 170172821

IUPAC7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]
SMILESCOC1CC2(C1)C(=O)N(C)c1cnc3cc(F)c(-c4cnc(OCCNC(C)C)c(C5(NS(=O)[O-])CC5)c4)cc3c12
InChIInChI=1S/C29H34FN5O5S/c1-16(2)31-7-8-40-26-21(29(5-6-29)34-41(37)38)9-17(14-33-26)19-10-20-23(11-22(19)30)32-15-24-25(20)28(27(36)35(24)3)12-18(13-28)39-4/h9-11,14-16,18,31,34H,5-8,12-13H2,1-4H3,(H,37,38)/p-1
InChIKeyHENDCPXPPZQVJZ-UHFFFAOYSA-M
MW582.68 g/mol
LogP3.21
Rot. Bonds10

About 7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]

7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] (PubChem CID 170172821) has the molecular formula C29H33FN5O5S- and a molecular weight of 582.68 g/mol. Its IUPAC name is 7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline].

Molecular Properties

Compound Name7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]
PubChem CID170172821
Molecular FormulaC29H33FN5O5S-
Molecular Weight582.68 g/mol
Exact Mass582.22
IUPAC Name7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]
SMILESCOC1CC2(C1)C(=O)N(C)c1cnc3cc(F)c(-c4cnc(OCCNC(C)C)c(C5(NS(=O)[O-])CC5)c4)cc3c12
InChIInChI=1S/C29H34FN5O5S/c1-16(2)31-7-8-40-26-21(29(5-6-29)34-41(37)38)9-17(14-33-26)19-10-20-23(11-22(19)30)32-15-24-25(20)28(27(36)35(24)3)12-18(13-28)39-4/h9-11,14-16,18,31,34H,5-8,12-13H2,1-4H3,(H,37,38)/p-1
InChIKeyHENDCPXPPZQVJZ-UHFFFAOYSA-M
XLogP3.21
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]?
The IUPAC name of 7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] (CID 170172821) is 7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline].
What is the SMILES notation for 7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]?
The canonical SMILES for 7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] is COC1CC2(C1)C(=O)N(C)c1cnc3cc(F)c(-c4cnc(OCCNC(C)C)c(C5(NS(=O)[O-])CC5)c4)cc3c12.
What is the InChIKey of 7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]?
The InChIKey is HENDCPXPPZQVJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H34FN5O5S/c1-16(2)31-7-8-40-26-21(29(5-6-29)34-41(37)38)9-17(14-33-26)19-10-20-23(11-22(19)30)32-15-24-25(20)28(27(36)35(24)3)12-18(13-28)39-4/h9-11,14-16,18,31,34H,5-8,12-13H2,1-4H3,(H,37,38)/p-1.
What are the key properties of 7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]?
7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] has a molecular weight of 582.68 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-fluoro-3-methoxy-3'-methyl-2'-oxo-8'-[6-[2-(propan-2-ylamino)ethoxy]-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline] is sourced from PubChem (CID 170172821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).