1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine

C22H31N5S — CID 90335889

IUPAC1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine
SMILESC=C1c2cnc3[nH]ccc3c2N(C2CCC(CN(C)SC)CC2)CN1C1CC1
InChIInChI=1S/C22H31N5S/c1-15-20-12-24-22-19(10-11-23-22)21(20)27(14-26(15)17-8-9-17)18-6-4-16(5-7-18)13-25(2)28-3/h10-12,16-18H,1,4-9,13-14H2,2-3H3,(H,23,24)
InChIKeyDOVVRPLXQNVNTG-UHFFFAOYSA-N
MW397.59 g/mol
LogP4.54
Rot. Bonds5

About 1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine

1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine (PubChem CID 90335889) has the molecular formula C22H31N5S and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine.

Molecular Properties

Compound Name1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine
PubChem CID90335889
Molecular FormulaC22H31N5S
Molecular Weight397.59 g/mol
Exact Mass397.23
IUPAC Name1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine
SMILESC=C1c2cnc3[nH]ccc3c2N(C2CCC(CN(C)SC)CC2)CN1C1CC1
InChIInChI=1S/C22H31N5S/c1-15-20-12-24-22-19(10-11-23-22)21(20)27(14-26(15)17-8-9-17)18-6-4-16(5-7-18)13-25(2)28-3/h10-12,16-18H,1,4-9,13-14H2,2-3H3,(H,23,24)
InChIKeyDOVVRPLXQNVNTG-UHFFFAOYSA-N
XLogP4.54
TPSA38.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine?
The IUPAC name of 1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine (CID 90335889) is 1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine.
What is the SMILES notation for 1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine?
The canonical SMILES for 1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine is C=C1c2cnc3[nH]ccc3c2N(C2CCC(CN(C)SC)CC2)CN1C1CC1.
What is the InChIKey of 1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine?
The InChIKey is DOVVRPLXQNVNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5S/c1-15-20-12-24-22-19(10-11-23-22)21(20)27(14-26(15)17-8-9-17)18-6-4-16(5-7-18)13-25(2)28-3/h10-12,16-18H,1,4-9,13-14H2,2-3H3,(H,23,24).
What are the key properties of 1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine?
1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine has a molecular weight of 397.59 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine is sourced from PubChem (CID 90335889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).