10-chloro-N-[(6-chloro-3-pyridinyl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-amine

C19H20Cl2N6 — CID 171844319

IUPAC10-chloro-N-[(6-chloro-3-pyridinyl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-amine
SMILESClc1ccc(CNc2c3c(nc4c(Cl)cnn24)C2(CCNCC2)CC3)cn1
InChIInChI=1S/C19H20Cl2N6/c20-14-11-25-27-17(24-10-12-1-2-15(21)23-9-12)13-3-4-19(5-7-22-8-6-19)16(13)26-18(14)27/h1-2,9,11,22,24H,3-8,10H2
InChIKeyUVHUTAIAKJOKFZ-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.61
Rot. Bonds3

About 10-chloro-N-[(6-chloro-3-pyridinyl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-amine

10-chloro-N-[(6-chloro-3-pyridinyl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-amine (PubChem CID 171844319) has the molecular formula C19H20Cl2N6 and a molecular weight of 403.32 g/mol. Its IUPAC name is 10-chloro-N-[(6-chloro-3-pyridinyl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-amine.

Molecular Properties

Compound Name10-chloro-N-[(6-chloro-3-pyridinyl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-amine
PubChem CID171844319
Molecular FormulaC19H20Cl2N6
Molecular Weight403.32 g/mol
Exact Mass402.11
IUPAC Name10-chloro-N-[(6-chloro-3-pyridinyl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-amine
SMILESClc1ccc(CNc2c3c(nc4c(Cl)cnn24)C2(CCNCC2)CC3)cn1
InChIInChI=1S/C19H20Cl2N6/c20-14-11-25-27-17(24-10-12-1-2-15(21)23-9-12)13-3-4-19(5-7-22-8-6-19)16(13)26-18(14)27/h1-2,9,11,22,24H,3-8,10H2
InChIKeyUVHUTAIAKJOKFZ-UHFFFAOYSA-N
XLogP3.61
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-N-[(6-chloro-3-pyridinyl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-amine?
The IUPAC name of 10-chloro-N-[(6-chloro-3-pyridinyl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-amine (CID 171844319) is 10-chloro-N-[(6-chloro-3-pyridinyl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-amine.
What is the SMILES notation for 10-chloro-N-[(6-chloro-3-pyridinyl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-amine?
The canonical SMILES for 10-chloro-N-[(6-chloro-3-pyridinyl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-amine is Clc1ccc(CNc2c3c(nc4c(Cl)cnn24)C2(CCNCC2)CC3)cn1.
What is the InChIKey of 10-chloro-N-[(6-chloro-3-pyridinyl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-amine?
The InChIKey is UVHUTAIAKJOKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6/c20-14-11-25-27-17(24-10-12-1-2-15(21)23-9-12)13-3-4-19(5-7-22-8-6-19)16(13)26-18(14)27/h1-2,9,11,22,24H,3-8,10H2.
What are the key properties of 10-chloro-N-[(6-chloro-3-pyridinyl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-amine?
10-chloro-N-[(6-chloro-3-pyridinyl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-amine has a molecular weight of 403.32 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-N-[(6-chloro-3-pyridinyl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-amine is sourced from PubChem (CID 171844319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).