11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine

C21H27N7OS — CID 59311399

IUPAC11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(N(C)C2CC2)C3)c1C
InChIInChI=1S/C21H27N7OS/c1-11-8-23-16(12(2)18(11)29-4)9-28-19-17-15(26-28)7-14(27(3)13-5-6-13)10-30-20(17)25-21(22)24-19/h8,13-14H,5-7,9-10H2,1-4H3,(H2,22,24,25)
InChIKeyQTLQQZXVHLBWON-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.59
Rot. Bonds5

About 11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine

11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine (PubChem CID 59311399) has the molecular formula C21H27N7OS and a molecular weight of 425.56 g/mol. Its IUPAC name is 11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine.

Molecular Properties

Compound Name11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine
PubChem CID59311399
Molecular FormulaC21H27N7OS
Molecular Weight425.56 g/mol
Exact Mass425.20
IUPAC Name11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(N(C)C2CC2)C3)c1C
InChIInChI=1S/C21H27N7OS/c1-11-8-23-16(12(2)18(11)29-4)9-28-19-17-15(26-28)7-14(27(3)13-5-6-13)10-30-20(17)25-21(22)24-19/h8,13-14H,5-7,9-10H2,1-4H3,(H2,22,24,25)
InChIKeyQTLQQZXVHLBWON-UHFFFAOYSA-N
XLogP2.59
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine 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 11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine?
The IUPAC name of 11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine (CID 59311399) is 11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine.
What is the SMILES notation for 11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine?
The canonical SMILES for 11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine is COc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(N(C)C2CC2)C3)c1C.
What is the InChIKey of 11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine?
The InChIKey is QTLQQZXVHLBWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7OS/c1-11-8-23-16(12(2)18(11)29-4)9-28-19-17-15(26-28)7-14(27(3)13-5-6-13)10-30-20(17)25-21(22)24-19/h8,13-14H,5-7,9-10H2,1-4H3,(H2,22,24,25).
What are the key properties of 11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine?
11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine has a molecular weight of 425.56 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine is sourced from PubChem (CID 59311399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).