12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine

C14H15ClN6O — CID 54753437

IUPAC12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine
SMILESCN[C@@H]1CCN(c2nc(N)nc3c2oc2ncc(Cl)cc23)C1
InChIInChI=1S/C14H15ClN6O/c1-17-8-2-3-21(6-8)12-11-10(19-14(16)20-12)9-4-7(15)5-18-13(9)22-11/h4-5,8,17H,2-3,6H2,1H3,(H2,16,19,20)/t8-/m1/s1
InChIKeyQCLILBHBGZEDKK-MRVPVSSYSA-N
MW318.77 g/mol
LogP1.80
Rot. Bonds2

About 12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine

12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine (PubChem CID 54753437) has the molecular formula C14H15ClN6O and a molecular weight of 318.77 g/mol. Its IUPAC name is 12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine.

Molecular Properties

Compound Name12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine
PubChem CID54753437
Molecular FormulaC14H15ClN6O
Molecular Weight318.77 g/mol
Exact Mass318.10
IUPAC Name12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine
SMILESCN[C@@H]1CCN(c2nc(N)nc3c2oc2ncc(Cl)cc23)C1
InChIInChI=1S/C14H15ClN6O/c1-17-8-2-3-21(6-8)12-11-10(19-14(16)20-12)9-4-7(15)5-18-13(9)22-11/h4-5,8,17H,2-3,6H2,1H3,(H2,16,19,20)/t8-/m1/s1
InChIKeyQCLILBHBGZEDKK-MRVPVSSYSA-N
XLogP1.80
TPSA93.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine?
The IUPAC name of 12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine (CID 54753437) is 12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine.
What is the SMILES notation for 12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine?
The canonical SMILES for 12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine is CN[C@@H]1CCN(c2nc(N)nc3c2oc2ncc(Cl)cc23)C1.
What is the InChIKey of 12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine?
The InChIKey is QCLILBHBGZEDKK-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H15ClN6O/c1-17-8-2-3-21(6-8)12-11-10(19-14(16)20-12)9-4-7(15)5-18-13(9)22-11/h4-5,8,17H,2-3,6H2,1H3,(H2,16,19,20)/t8-/m1/s1.
What are the key properties of 12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine?
12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine has a molecular weight of 318.77 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine is sourced from PubChem (CID 54753437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).