10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C26H31ClN8 — CID 58299831

IUPAC10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C26H31ClN8/c1-33(2)17-10-13-34(14-11-17)19-7-8-22(29-15-19)31-26-30-16-21-20-9-12-28-24(27)23(20)35(25(21)32-26)18-5-3-4-6-18/h7-9,12,15-18H,3-6,10-11,13-14H2,1-2H3,(H,29,30,31,32)
InChIKeyLQLWCEYRAKKEIP-UHFFFAOYSA-N
MW491.04 g/mol
LogP5.42
Rot. Bonds5

About 10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58299831) has the molecular formula C26H31ClN8 and a molecular weight of 491.04 g/mol. Its IUPAC name is 10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound Name10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58299831
Molecular FormulaC26H31ClN8
Molecular Weight491.04 g/mol
Exact Mass490.24
IUPAC Name10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C26H31ClN8/c1-33(2)17-10-13-34(14-11-17)19-7-8-22(29-15-19)31-26-30-16-21-20-9-12-28-24(27)23(20)35(25(21)32-26)18-5-3-4-6-18/h7-9,12,15-18H,3-6,10-11,13-14H2,1-2H3,(H,29,30,31,32)
InChIKeyLQLWCEYRAKKEIP-UHFFFAOYSA-N
XLogP5.42
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of 10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58299831) is 10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for 10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for 10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CN(C)C1CCN(c2ccc(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of 10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is LQLWCEYRAKKEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN8/c1-33(2)17-10-13-34(14-11-17)19-7-8-22(29-15-19)31-26-30-16-21-20-9-12-28-24(27)23(20)35(25(21)32-26)18-5-3-4-6-18/h7-9,12,15-18H,3-6,10-11,13-14H2,1-2H3,(H,29,30,31,32).
What are the key properties of 10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 491.04 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-8-cyclopentyl-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58299831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).