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

C30H32N8S — CID 58346749

IUPAC4-[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
SMILESCN1CCN(CCn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(Cc5cccnc5)cc4)c23)CC1
InChIInChI=1S/C30H32N8S/c1-36-11-13-37(14-12-36)15-16-38-19-25-26(35-38)9-8-24-27-29(32-20-33-30(27)39-28(24)25)34-23-6-4-21(5-7-23)17-22-3-2-10-31-18-22/h2-7,10,18-20H,8-9,11-17H2,1H3,(H,32,33,34)
InChIKeyBHFATOLWCBLAPO-UHFFFAOYSA-N
MW536.71 g/mol
LogP4.63
Rot. Bonds7

About 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

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 (PubChem CID 58346749) has the molecular formula C30H32N8S and a molecular weight of 536.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID58346749
Molecular FormulaC30H32N8S
Molecular Weight536.71 g/mol
Exact Mass536.25
IUPAC Name4-[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
SMILESCN1CCN(CCn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(Cc5cccnc5)cc4)c23)CC1
InChIInChI=1S/C30H32N8S/c1-36-11-13-37(14-12-36)15-16-38-19-25-26(35-38)9-8-24-27-29(32-20-33-30(27)39-28(24)25)34-23-6-4-21(5-7-23)17-22-3-2-10-31-18-22/h2-7,10,18-20H,8-9,11-17H2,1H3,(H,32,33,34)
InChIKeyBHFATOLWCBLAPO-UHFFFAOYSA-N
XLogP4.63
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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)-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
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
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
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-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 58346728
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-prop-2-enyl-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 58346616
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-pyrrolidin-1-ylpropan-2-ol
CID 76768766
2-[4-[2-[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]ethyl]piperidin-1-yl]propane-1,3-diol
CID 58346644
2-[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]-N,N-dimethylacetamide
CID 58346482
2-[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]-1-morpholin-4-ylethanone
CID 58346784

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(CCn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(Cc5cccnc5)cc4)c23)CC1.
What is the InChIKey of 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?
The InChIKey is BHFATOLWCBLAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8S/c1-36-11-13-37(14-12-36)15-16-38-19-25-26(35-38)9-8-24-27-29(32-20-33-30(27)39-28(24)25)34-23-6-4-21(5-7-23)17-22-3-2-10-31-18-22/h2-7,10,18-20H,8-9,11-17H2,1H3,(H,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 536.71 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58346749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).