6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol

C21H30N2O3 — CID 118195540

IUPAC6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol
SMILESCNC1CC2(O)C3Cc4c(CC5CC5)cc(O)cc4C2(CCN3)CC1O
InChIInChI=1S/C21H30N2O3/c1-22-17-10-21(26)19-9-15-13(6-12-2-3-12)7-14(24)8-16(15)20(21,4-5-23-19)11-18(17)25/h7-8,12,17-19,22-26H,2-6,9-11H2,1H3
InChIKeyIOQGUCANUJOQEM-UHFFFAOYSA-N
MW358.48 g/mol
LogP0.97
Rot. Bonds3

About 6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol

6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol (PubChem CID 118195540) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol.

Molecular Properties

Compound Name6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol
PubChem CID118195540
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol
SMILESCNC1CC2(O)C3Cc4c(CC5CC5)cc(O)cc4C2(CCN3)CC1O
InChIInChI=1S/C21H30N2O3/c1-22-17-10-21(26)19-9-15-13(6-12-2-3-12)7-14(24)8-16(15)20(21,4-5-23-19)11-18(17)25/h7-8,12,17-19,22-26H,2-6,9-11H2,1H3
InChIKeyIOQGUCANUJOQEM-UHFFFAOYSA-N
XLogP0.97
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol?
The IUPAC name of 6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol (CID 118195540) is 6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol.
What is the SMILES notation for 6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol?
The canonical SMILES for 6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol is CNC1CC2(O)C3Cc4c(CC5CC5)cc(O)cc4C2(CCN3)CC1O.
What is the InChIKey of 6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol?
The InChIKey is IOQGUCANUJOQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-22-17-10-21(26)19-9-15-13(6-12-2-3-12)7-14(24)8-16(15)20(21,4-5-23-19)11-18(17)25/h7-8,12,17-19,22-26H,2-6,9-11H2,1H3.
What are the key properties of 6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol?
6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol has a molecular weight of 358.48 g/mol, XLogP of 0.97, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol is sourced from PubChem (CID 118195540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).