(1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C29H27ClN8 — CID 162728652

IUPAC(1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)n5ccnc5c34)ccc2n1
InChIInChI=1S/C29H27ClN8/c1-36-16-21-22(35-36)7-6-19(24(21)30)20-15-33-26-23(20)27-32-10-13-38(27)28(34-26)37-11-8-29(9-12-37)14-17-4-2-3-5-18(17)25(29)31/h2-7,10,13,15-16,25,33H,8-9,11-12,14,31H2,1H3/t25-/m1/s1
InChIKeyRKONFJGDKPIFQS-RUZDIDTESA-N
MW523.04 g/mol
LogP5.26
Rot. Bonds2

About (1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 162728652) has the molecular formula C29H27ClN8 and a molecular weight of 523.04 g/mol. Its IUPAC name is (1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

Compound Name(1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
PubChem CID162728652
Molecular FormulaC29H27ClN8
Molecular Weight523.04 g/mol
Exact Mass522.20
IUPAC Name(1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)n5ccnc5c34)ccc2n1
InChIInChI=1S/C29H27ClN8/c1-36-16-21-22(35-36)7-6-19(24(21)30)20-15-33-26-23(20)27-32-10-13-38(27)28(34-26)37-11-8-29(9-12-37)14-17-4-2-3-5-18(17)25(29)31/h2-7,10,13,15-16,25,33H,8-9,11-12,14,31H2,1H3/t25-/m1/s1
InChIKeyRKONFJGDKPIFQS-RUZDIDTESA-N
XLogP5.26
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.04
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The IUPAC name of (1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 162728652) is (1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.
What is the SMILES notation for (1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The canonical SMILES for (1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)n5ccnc5c34)ccc2n1.
What is the InChIKey of (1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The InChIKey is RKONFJGDKPIFQS-RUZDIDTESA-N. The full InChI is InChI=1S/C29H27ClN8/c1-36-16-21-22(35-36)7-6-19(24(21)30)20-15-33-26-23(20)27-32-10-13-38(27)28(34-26)37-11-8-29(9-12-37)14-17-4-2-3-5-18(17)25(29)31/h2-7,10,13,15-16,25,33H,8-9,11-12,14,31H2,1H3/t25-/m1/s1.
What are the key properties of (1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
(1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 523.04 g/mol, XLogP of 5.26, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 162728652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).