3'-amino-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one

C29H27ClFN5O2 — CID 157056502

IUPAC3'-amino-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c3c2NC(=O)C32CC(N)C2)C1
InChIInChI=1S/C29H27ClFN5O2/c1-35(2)16-12-36(13-16)27-26-23(29(28(38)34-26)10-15(32)11-29)20-9-21(30)22(24(31)25(20)33-27)19-8-17(37)7-14-5-3-4-6-18(14)19/h3-9,15-16,37H,10-13,32H2,1-2H3,(H,34,38)
InChIKeyAAUYUBADIURSIK-UHFFFAOYSA-N
MW532.02 g/mol
LogP4.61
Rot. Bonds3

About 3'-amino-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one

3'-amino-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one (PubChem CID 157056502) has the molecular formula C29H27ClFN5O2 and a molecular weight of 532.02 g/mol. Its IUPAC name is 3'-amino-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one.

Molecular Properties

Compound Name3'-amino-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one
PubChem CID157056502
Molecular FormulaC29H27ClFN5O2
Molecular Weight532.02 g/mol
Exact Mass531.18
IUPAC Name3'-amino-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c3c2NC(=O)C32CC(N)C2)C1
InChIInChI=1S/C29H27ClFN5O2/c1-35(2)16-12-36(13-16)27-26-23(29(28(38)34-26)10-15(32)11-29)20-9-21(30)22(24(31)25(20)33-27)19-8-17(37)7-14-5-3-4-6-18(14)19/h3-9,15-16,37H,10-13,32H2,1-2H3,(H,34,38)
InChIKeyAAUYUBADIURSIK-UHFFFAOYSA-N
XLogP4.61
TPSA94.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.02
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3'-amino-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one?
The IUPAC name of 3'-amino-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one (CID 157056502) is 3'-amino-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one.
What is the SMILES notation for 3'-amino-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one?
The canonical SMILES for 3'-amino-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one is CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c3c2NC(=O)C32CC(N)C2)C1.
What is the InChIKey of 3'-amino-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one?
The InChIKey is AAUYUBADIURSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O2/c1-35(2)16-12-36(13-16)27-26-23(29(28(38)34-26)10-15(32)11-29)20-9-21(30)22(24(31)25(20)33-27)19-8-17(37)7-14-5-3-4-6-18(14)19/h3-9,15-16,37H,10-13,32H2,1-2H3,(H,34,38).
What are the key properties of 3'-amino-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one?
3'-amino-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one has a molecular weight of 532.02 g/mol, XLogP of 4.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-amino-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one is sourced from PubChem (CID 157056502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).