1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone

C31H35N7OS — CID 171071122

IUPAC1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone
SMILESCC(=O)c1ccc(N2CCC(CCc3ccc(C4=N[C@@H](C)c5nnc(C)n5-c5sc(C)c(C)c54)cc3)CC2)nn1
InChIInChI=1S/C31H35N7OS/c1-18-21(4)40-31-28(18)29(32-19(2)30-36-33-22(5)38(30)31)25-10-8-23(9-11-25)6-7-24-14-16-37(17-15-24)27-13-12-26(20(3)39)34-35-27/h8-13,19,24H,6-7,14-17H2,1-5H3/t19-/m0/s1
InChIKeyLDROBOUEGXMZQT-IBGZPJMESA-N
MW553.74 g/mol
LogP6.01
Rot. Bonds6

About 1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone

1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone (PubChem CID 171071122) has the molecular formula C31H35N7OS and a molecular weight of 553.74 g/mol. Its IUPAC name is 1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone
PubChem CID171071122
Molecular FormulaC31H35N7OS
Molecular Weight553.74 g/mol
Exact Mass553.26
IUPAC Name1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone
SMILESCC(=O)c1ccc(N2CCC(CCc3ccc(C4=N[C@@H](C)c5nnc(C)n5-c5sc(C)c(C)c54)cc3)CC2)nn1
InChIInChI=1S/C31H35N7OS/c1-18-21(4)40-31-28(18)29(32-19(2)30-36-33-22(5)38(30)31)25-10-8-23(9-11-25)6-7-24-14-16-37(17-15-24)27-13-12-26(20(3)39)34-35-27/h8-13,19,24H,6-7,14-17H2,1-5H3/t19-/m0/s1
InChIKeyLDROBOUEGXMZQT-IBGZPJMESA-N
XLogP6.01
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone with MolForge

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Related Compounds

2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethanol
CID 171071583
ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171070844
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3S)-3-[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 171071676
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 171071364
(4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone
CID 177319407
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[1-[5-(2-oxo-1,3-dihydroinden-5-yl)-2-pyridinyl]piperidin-4-yl]ethyl]acetamide
CID 157442432
2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
CID 166652780
tert-butyl 2-[7-[4-(4-aminobut-3-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146478912
1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol
CID 177319258
5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid
CID 156822075
2-[(9S)-4,5,13-trimethyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
CID 68543869
4-[(9S)-9-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]benzoic acid
CID 150354977

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone?
The IUPAC name of 1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone (CID 171071122) is 1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone.
What is the SMILES notation for 1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone?
The canonical SMILES for 1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone is CC(=O)c1ccc(N2CCC(CCc3ccc(C4=N[C@@H](C)c5nnc(C)n5-c5sc(C)c(C)c54)cc3)CC2)nn1.
What is the InChIKey of 1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone?
The InChIKey is LDROBOUEGXMZQT-IBGZPJMESA-N. The full InChI is InChI=1S/C31H35N7OS/c1-18-21(4)40-31-28(18)29(32-19(2)30-36-33-22(5)38(30)31)25-10-8-23(9-11-25)6-7-24-14-16-37(17-15-24)27-13-12-26(20(3)39)34-35-27/h8-13,19,24H,6-7,14-17H2,1-5H3/t19-/m0/s1.
What are the key properties of 1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone?
1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone has a molecular weight of 553.74 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone is sourced from PubChem (CID 171071122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).