5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine

C15H13ClN6 — CID 11602066

IUPAC5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine
SMILESClc1ncn2c1Cn1ncnc1-c1cc(NC3CC3)ccc1-2
InChIInChI=1S/C15H13ClN6/c16-14-13-6-22-15(17-7-19-22)11-5-10(20-9-1-2-9)3-4-12(11)21(13)8-18-14/h3-5,7-9,20H,1-2,6H2
InChIKeyDRZUDAIPBYGUPA-UHFFFAOYSA-N
MW312.76 g/mol
LogP2.72
Rot. Bonds2

About 5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine

5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine (PubChem CID 11602066) has the molecular formula C15H13ClN6 and a molecular weight of 312.76 g/mol. Its IUPAC name is 5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine.

Molecular Properties

Compound Name5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine
PubChem CID11602066
Molecular FormulaC15H13ClN6
Molecular Weight312.76 g/mol
Exact Mass312.09
IUPAC Name5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine
SMILESClc1ncn2c1Cn1ncnc1-c1cc(NC3CC3)ccc1-2
InChIInChI=1S/C15H13ClN6/c16-14-13-6-22-15(17-7-19-22)11-5-10(20-9-1-2-9)3-4-12(11)21(13)8-18-14/h3-5,7-9,20H,1-2,6H2
InChIKeyDRZUDAIPBYGUPA-UHFFFAOYSA-N
XLogP2.72
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine?
The IUPAC name of 5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine (CID 11602066) is 5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine.
What is the SMILES notation for 5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine?
The canonical SMILES for 5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine is Clc1ncn2c1Cn1ncnc1-c1cc(NC3CC3)ccc1-2.
What is the InChIKey of 5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine?
The InChIKey is DRZUDAIPBYGUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6/c16-14-13-6-22-15(17-7-19-22)11-5-10(20-9-1-2-9)3-4-12(11)21(13)8-18-14/h3-5,7-9,20H,1-2,6H2.
What are the key properties of 5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine?
5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine has a molecular weight of 312.76 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine is sourced from PubChem (CID 11602066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).