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

C30H28Cl2FN5O2 — CID 158034064

IUPAC8-chloro-7-(7-chloro-3-hydroxynaphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-2-one
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccc(Cl)cc45)c(Cl)cc3c3c2NC(=O)C32CCCNC2)C1
InChIInChI=1S/C30H28Cl2FN5O2/c1-37(2)17-12-38(13-17)28-27-24(30(29(40)36-27)6-3-7-34-14-30)21-11-22(32)23(25(33)26(21)35-28)20-10-18(39)8-15-4-5-16(31)9-19(15)20/h4-5,8-11,17,34,39H,3,6-7,12-14H2,1-2H3,(H,36,40)
InChIKeyFHNKXNFSQHLTDD-UHFFFAOYSA-N
MW580.49 g/mol
LogP5.53
Rot. Bonds3

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

8-chloro-7-(7-chloro-3-hydroxynaphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-2-one (PubChem CID 158034064) has the molecular formula C30H28Cl2FN5O2 and a molecular weight of 580.49 g/mol. Its IUPAC name is 8-chloro-7-(7-chloro-3-hydroxynaphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-2-one.

Molecular Properties

Compound Name8-chloro-7-(7-chloro-3-hydroxynaphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-2-one
PubChem CID158034064
Molecular FormulaC30H28Cl2FN5O2
Molecular Weight580.49 g/mol
Exact Mass579.16
IUPAC Name8-chloro-7-(7-chloro-3-hydroxynaphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-2-one
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccc(Cl)cc45)c(Cl)cc3c3c2NC(=O)C32CCCNC2)C1
InChIInChI=1S/C30H28Cl2FN5O2/c1-37(2)17-12-38(13-17)28-27-24(30(29(40)36-27)6-3-7-34-14-30)21-11-22(32)23(25(33)26(21)35-28)20-10-18(39)8-15-4-5-16(31)9-19(15)20/h4-5,8-11,17,34,39H,3,6-7,12-14H2,1-2H3,(H,36,40)
InChIKeyFHNKXNFSQHLTDD-UHFFFAOYSA-N
XLogP5.53
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.49
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-chloro-7-(7-chloro-3-hydroxynaphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(7-chloro-3-hydroxynaphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-2-one?
The IUPAC name of 8-chloro-7-(7-chloro-3-hydroxynaphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-2-one (CID 158034064) is 8-chloro-7-(7-chloro-3-hydroxynaphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-2-one.
What is the SMILES notation for 8-chloro-7-(7-chloro-3-hydroxynaphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-2-one?
The canonical SMILES for 8-chloro-7-(7-chloro-3-hydroxynaphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-2-one is CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccc(Cl)cc45)c(Cl)cc3c3c2NC(=O)C32CCCNC2)C1.
What is the InChIKey of 8-chloro-7-(7-chloro-3-hydroxynaphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-2-one?
The InChIKey is FHNKXNFSQHLTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2FN5O2/c1-37(2)17-12-38(13-17)28-27-24(30(29(40)36-27)6-3-7-34-14-30)21-11-22(32)23(25(33)26(21)35-28)20-10-18(39)8-15-4-5-16(31)9-19(15)20/h4-5,8-11,17,34,39H,3,6-7,12-14H2,1-2H3,(H,36,40).
What are the key properties of 8-chloro-7-(7-chloro-3-hydroxynaphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-2-one?
8-chloro-7-(7-chloro-3-hydroxynaphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-2-one has a molecular weight of 580.49 g/mol, XLogP of 5.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-(7-chloro-3-hydroxynaphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluorospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-2-one is sourced from PubChem (CID 158034064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).