N-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine

C31H31N9S — CID 58346647

IUPACN-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
SMILESc1ccc(Cn2ncc3cc(Nc4ncnc5sc6c(c45)CCc4nn(CCN5CCNCC5)cc4-6)ccc32)cc1
InChIInChI=1S/C31H31N9S/c1-2-4-21(5-3-1)18-40-27-9-6-23(16-22(27)17-35-40)36-30-28-24-7-8-26-25(29(24)41-31(28)34-20-33-30)19-39(37-26)15-14-38-12-10-32-11-13-38/h1-6,9,16-17,19-20,32H,7-8,10-15,18H2,(H,33,34,36)
InChIKeyHVEKHTDKOFCRFR-UHFFFAOYSA-N
MW561.72 g/mol
LogP4.70
Rot. Bonds7

About N-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine

N-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine (PubChem CID 58346647) has the molecular formula C31H31N9S and a molecular weight of 561.72 g/mol. Its IUPAC name is N-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine.

Molecular Properties

Compound NameN-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
PubChem CID58346647
Molecular FormulaC31H31N9S
Molecular Weight561.72 g/mol
Exact Mass561.24
IUPAC NameN-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
SMILESc1ccc(Cn2ncc3cc(Nc4ncnc5sc6c(c45)CCc4nn(CCN5CCNCC5)cc4-6)ccc32)cc1
InChIInChI=1S/C31H31N9S/c1-2-4-21(5-3-1)18-40-27-9-6-23(16-22(27)17-35-40)36-30-28-24-7-8-26-25(29(24)41-31(28)34-20-33-30)19-39(37-26)15-14-38-12-10-32-11-13-38/h1-6,9,16-17,19-20,32H,7-8,10-15,18H2,(H,33,34,36)
InChIKeyHVEKHTDKOFCRFR-UHFFFAOYSA-N
XLogP4.70
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.72
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol
CID 58346590
4-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(pyridin-3-ylmethyl)phenyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 58346749
N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 58346463
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-(4-ethylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 58346429
N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58774543
N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 58346786
1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid
CID 77264940
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 58346766
N-(3-chloro-4-fluorophenyl)-4-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 143192525
1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 66877405
1-[3-[(1-benzylindazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one
CID 66877764
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59380369

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?
The IUPAC name of N-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine (CID 58346647) is N-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine.
What is the SMILES notation for N-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?
The canonical SMILES for N-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine is c1ccc(Cn2ncc3cc(Nc4ncnc5sc6c(c45)CCc4nn(CCN5CCNCC5)cc4-6)ccc32)cc1.
What is the InChIKey of N-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?
The InChIKey is HVEKHTDKOFCRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9S/c1-2-4-21(5-3-1)18-40-27-9-6-23(16-22(27)17-35-40)36-30-28-24-7-8-26-25(29(24)41-31(28)34-20-33-30)19-39(37-26)15-14-38-12-10-32-11-13-38/h1-6,9,16-17,19-20,32H,7-8,10-15,18H2,(H,33,34,36).
What are the key properties of N-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?
N-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine has a molecular weight of 561.72 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine is sourced from PubChem (CID 58346647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).