7-[3-(iodomethyl)-4-(pyridin-2-ylmethoxy)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C33H31IN8O3S — CID 89322316

IUPAC7-[3-(iodomethyl)-4-(pyridin-2-ylmethoxy)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3sc4ncnc5c4c3NC(=O)N5c3ccc(OCc4ccccn4)c(CI)c3)cc2)CC1
InChIInChI=1S/C33H31IN8O3S/c1-40-12-14-41(15-13-40)18-21-5-7-23(8-6-21)38-31(43)29-28-27-30(36-20-37-32(27)46-29)42(33(44)39-28)25-9-10-26(22(16-25)17-34)45-19-24-4-2-3-11-35-24/h2-11,16,20H,12-15,17-19H2,1H3,(H,38,43)(H,39,44)
InChIKeyBLLMTZPJZDBLRS-UHFFFAOYSA-N
MW746.63 g/mol
LogP6.28
Rot. Bonds9

About 7-[3-(iodomethyl)-4-(pyridin-2-ylmethoxy)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[3-(iodomethyl)-4-(pyridin-2-ylmethoxy)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 89322316) has the molecular formula C33H31IN8O3S and a molecular weight of 746.63 g/mol. Its IUPAC name is 7-[3-(iodomethyl)-4-(pyridin-2-ylmethoxy)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-[3-(iodomethyl)-4-(pyridin-2-ylmethoxy)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID89322316
Molecular FormulaC33H31IN8O3S
Molecular Weight746.63 g/mol
Exact Mass746.13
IUPAC Name7-[3-(iodomethyl)-4-(pyridin-2-ylmethoxy)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3sc4ncnc5c4c3NC(=O)N5c3ccc(OCc4ccccn4)c(CI)c3)cc2)CC1
InChIInChI=1S/C33H31IN8O3S/c1-40-12-14-41(15-13-40)18-21-5-7-23(8-6-21)38-31(43)29-28-27-30(36-20-37-32(27)46-29)42(33(44)39-28)25-9-10-26(22(16-25)17-34)45-19-24-4-2-3-11-35-24/h2-11,16,20H,12-15,17-19H2,1H3,(H,38,43)(H,39,44)
InChIKeyBLLMTZPJZDBLRS-UHFFFAOYSA-N
XLogP6.28
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.63
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(iodomethyl)-4-(pyridin-2-ylmethoxy)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-[3-(iodomethyl)-4-(pyridin-2-ylmethoxy)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 89322316) is 7-[3-(iodomethyl)-4-(pyridin-2-ylmethoxy)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-[3-(iodomethyl)-4-(pyridin-2-ylmethoxy)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-[3-(iodomethyl)-4-(pyridin-2-ylmethoxy)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3sc4ncnc5c4c3NC(=O)N5c3ccc(OCc4ccccn4)c(CI)c3)cc2)CC1.
What is the InChIKey of 7-[3-(iodomethyl)-4-(pyridin-2-ylmethoxy)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is BLLMTZPJZDBLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31IN8O3S/c1-40-12-14-41(15-13-40)18-21-5-7-23(8-6-21)38-31(43)29-28-27-30(36-20-37-32(27)46-29)42(33(44)39-28)25-9-10-26(22(16-25)17-34)45-19-24-4-2-3-11-35-24/h2-11,16,20H,12-15,17-19H2,1H3,(H,38,43)(H,39,44).
What are the key properties of 7-[3-(iodomethyl)-4-(pyridin-2-ylmethoxy)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-[3-(iodomethyl)-4-(pyridin-2-ylmethoxy)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 746.63 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(iodomethyl)-4-(pyridin-2-ylmethoxy)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 89322316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).