2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride

C44H42ClN7S — CID 70030578

IUPAC2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride
SMILESCN1C=CC=C(c2c3nc(c(C4=CC=CN(C)C4)c4ccc(s4)c(C4=CC=CN(C)C4)c4nc(c(C5=CC=CN(C)C5)c5ccc2[nH]5)C=C4)C=C3)C1.Cl
InChIInChI=1S/C44H41N7S.ClH/c1-48-21-5-9-29(25-48)41-33-13-14-34(45-33)42(30-10-6-22-49(2)26-30)36-16-18-38(47-36)44(32-12-8-24-51(4)28-32)40-20-19-39(52-40)43(37-17-15-35(41)46-37)31-11-7-23-50(3)27-31;/h5-24,45H,25-28H2,1-4H3;1H/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-;
InChIKeyZEUDMGANGDUCDW-CTPWHPEQSA-N
MW736.39 g/mol
LogP9.18
Rot. Bonds4

About 2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride

2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride (PubChem CID 70030578) has the molecular formula C44H42ClN7S and a molecular weight of 736.39 g/mol. Its IUPAC name is 2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride.

Molecular Properties

Compound Name2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride
PubChem CID70030578
Molecular FormulaC44H42ClN7S
Molecular Weight736.39 g/mol
Exact Mass735.29
IUPAC Name2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride
SMILESCN1C=CC=C(c2c3nc(c(C4=CC=CN(C)C4)c4ccc(s4)c(C4=CC=CN(C)C4)c4nc(c(C5=CC=CN(C)C5)c5ccc2[nH]5)C=C4)C=C3)C1.Cl
InChIInChI=1S/C44H41N7S.ClH/c1-48-21-5-9-29(25-48)41-33-13-14-34(45-33)42(30-10-6-22-49(2)26-30)36-16-18-38(47-36)44(32-12-8-24-51(4)28-32)40-20-19-39(52-40)43(37-17-15-35(41)46-37)31-11-7-23-50(3)27-31;/h5-24,45H,25-28H2,1-4H3;1H/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-;
InChIKeyZEUDMGANGDUCDW-CTPWHPEQSA-N
XLogP9.18
TPSA54.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.39
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride?
The IUPAC name of 2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride (CID 70030578) is 2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride.
What is the SMILES notation for 2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride?
The canonical SMILES for 2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride is CN1C=CC=C(c2c3nc(c(C4=CC=CN(C)C4)c4ccc(s4)c(C4=CC=CN(C)C4)c4nc(c(C5=CC=CN(C)C5)c5ccc2[nH]5)C=C4)C=C3)C1.Cl.
What is the InChIKey of 2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride?
The InChIKey is ZEUDMGANGDUCDW-CTPWHPEQSA-N. The full InChI is InChI=1S/C44H41N7S.ClH/c1-48-21-5-9-29(25-48)41-33-13-14-34(45-33)42(30-10-6-22-49(2)26-30)36-16-18-38(47-36)44(32-12-8-24-51(4)28-32)40-20-19-39(52-40)43(37-17-15-35(41)46-37)31-11-7-23-50(3)27-31;/h5-24,45H,25-28H2,1-4H3;1H/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-;.
What are the key properties of 2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride?
2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride has a molecular weight of 736.39 g/mol, XLogP of 9.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride is sourced from PubChem (CID 70030578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).