tert-butyl N-[(3S)-1-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)piperidin-3-yl]-N-methylcarbamate;7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide;hydrochloride

C43H55ClF2N6O3 — CID 163632999

About tert-butyl N-[(3S)-1-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)piperidin-3-yl]-N-methylcarbamate;7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide;hydrochloride

tert-butyl N-[(3S)-1-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)piperidin-3-yl]-N-methylcarbamate;7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide;hydrochloride (PubChem CID 163632999) has the molecular formula C43H55ClF2N6O3 and a molecular weight of 777.40 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)piperidin-3-yl]-N-methylcarbamate;7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)piperidin-3-yl]-N-methylcarbamate;7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide;hydrochloride
• PubChem CID: 163632999
• Molecular Formula: C43H55ClF2N6O3
• Molecular Weight: 777.40 g/mol
• Exact Mass: 776.40
• IUPAC Name: tert-butyl N-[(3S)-1-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)piperidin-3-yl]-N-methylcarbamate;7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide;hydrochloride
• SMILES: CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2c(F)cc(C#N)c3c2C2=C(CCC2)C3)C1.CN[C@H]1CCCN(c2c(F)cc(C(N)=O)c3c2C2=C(CCC2)C3)C1.Cl
• InChI: InChI=1S/C24H30FN3O2.C19H24FN3O.ClH/c1-24(2,3)30-23(29)27(4)17-8-6-10-28(14-17)22-20(25)12-16(13-26)19-11-15-7-5-9-18(15)21(19)22;1-22-12-5-3-7-23(10-12)18-16(20)9-15(19(21)24)14-8-11-4-2-6-13(11)17(14)18;/h12,17H,5-11,14H2,1-4H3;9,12,22H,2-8,10H2,1H3,(H2,21,24);1H/t17-;12-;/m00./s1
• InChIKey: CDAZQHWBOODLQE-RRYGSMOZSA-N
• XLogP: 8.05
• TPSA: 114.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.40
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)piperidin-3-yl]-N-methylcarbamate;7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide;hydrochloride?

The IUPAC name of tert-butyl N-[(3S)-1-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)piperidin-3-yl]-N-methylcarbamate;7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide;hydrochloride (CID 163632999) is tert-butyl N-[(3S)-1-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)piperidin-3-yl]-N-methylcarbamate;7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide;hydrochloride.

What is the SMILES notation for tert-butyl N-[(3S)-1-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)piperidin-3-yl]-N-methylcarbamate;7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide;hydrochloride?

The canonical SMILES for tert-butyl N-[(3S)-1-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)piperidin-3-yl]-N-methylcarbamate;7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide;hydrochloride is CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2c(F)cc(C#N)c3c2C2=C(CCC2)C3)C1.CN[C@H]1CCCN(c2c(F)cc(C(N)=O)c3c2C2=C(CCC2)C3)C1.Cl.

What is the InChIKey of tert-butyl N-[(3S)-1-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)piperidin-3-yl]-N-methylcarbamate;7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide;hydrochloride?

The InChIKey is CDAZQHWBOODLQE-RRYGSMOZSA-N. The full InChI is InChI=1S/C24H30FN3O2.C19H24FN3O.ClH/c1-24(2,3)30-23(29)27(4)17-8-6-10-28(14-17)22-20(25)12-16(13-26)19-11-15-7-5-9-18(15)21(19)22;1-22-12-5-3-7-23(10-12)18-16(20)9-15(19(21)24)14-8-11-4-2-6-13(11)17(14)18;/h12,17H,5-11,14H2,1-4H3;9,12,22H,2-8,10H2,1H3,(H2,21,24);1H/t17-;12-;/m00./s1.

What are the key properties of tert-butyl N-[(3S)-1-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)piperidin-3-yl]-N-methylcarbamate;7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide;hydrochloride?

tert-butyl N-[(3S)-1-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)piperidin-3-yl]-N-methylcarbamate;7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide;hydrochloride has a molecular weight of 777.40 g/mol, XLogP of 8.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)piperidin-3-yl]-N-methylcarbamate;7-fluoro-8-[(3S)-3-(methylamino)piperidin-1-yl]-1,2,3,4-tetrahydrocyclopenta[a]indene-5-carboxamide;hydrochloride is sourced from PubChem (CID 163632999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).