(3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol

C20H19ClN6O — CID 11165344

IUPAC(3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CC[C@@H](O)C3)nc2n2cncc12
InChIInChI=1S/C20H19ClN6O/c1-12-3-2-4-14(21)18(12)25-19-16-9-22-11-27(16)20-15(23-19)5-6-17(24-20)26-8-7-13(28)10-26/h2-6,9,11,13,28H,7-8,10H2,1H3,(H,23,25)/t13-/m1/s1
InChIKeyHAQFEVNHDLLLPV-CYBMUJFWSA-N
MW394.87 g/mol
LogP3.55
Rot. Bonds3

About (3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol

(3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol (PubChem CID 11165344) has the molecular formula C20H19ClN6O and a molecular weight of 394.87 g/mol. Its IUPAC name is (3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol
PubChem CID11165344
Molecular FormulaC20H19ClN6O
Molecular Weight394.87 g/mol
Exact Mass394.13
IUPAC Name(3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CC[C@@H](O)C3)nc2n2cncc12
InChIInChI=1S/C20H19ClN6O/c1-12-3-2-4-14(21)18(12)25-19-16-9-22-11-27(16)20-15(23-19)5-6-17(24-20)26-8-7-13(28)10-26/h2-6,9,11,13,28H,7-8,10H2,1H3,(H,23,25)/t13-/m1/s1
InChIKeyHAQFEVNHDLLLPV-CYBMUJFWSA-N
XLogP3.55
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol (CID 11165344) is (3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol is Cc1cccc(Cl)c1Nc1nc2ccc(N3CC[C@@H](O)C3)nc2n2cncc12.
What is the InChIKey of (3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol?
The InChIKey is HAQFEVNHDLLLPV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19ClN6O/c1-12-3-2-4-14(21)18(12)25-19-16-9-22-11-27(16)20-15(23-19)5-6-17(24-20)26-8-7-13(28)10-26/h2-6,9,11,13,28H,7-8,10H2,1H3,(H,23,25)/t13-/m1/s1.
What are the key properties of (3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol?
(3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol has a molecular weight of 394.87 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-ol is sourced from PubChem (CID 11165344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).