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

C24H26N6O2S — CID 58299998

IUPAC8-cyclopentyl-N-[5-(1,1-dioxothian-4-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESO=S1(=O)CCC(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C24H26N6O2S/c31-33(32)11-8-16(9-12-33)17-5-6-22(26-13-17)28-24-27-14-20-19-7-10-25-15-21(19)30(23(20)29-24)18-3-1-2-4-18/h5-7,10,13-16,18H,1-4,8-9,11-12H2,(H,26,27,28,29)
InChIKeyLFEZAGQLYZHSRW-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.53
Rot. Bonds4

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

8-cyclopentyl-N-[5-(1,1-dioxothian-4-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 58299998) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 8-cyclopentyl-N-[5-(1,1-dioxothian-4-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 Name8-cyclopentyl-N-[5-(1,1-dioxothian-4-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 CID58299998
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name8-cyclopentyl-N-[5-(1,1-dioxothian-4-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESO=S1(=O)CCC(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C24H26N6O2S/c31-33(32)11-8-16(9-12-33)17-5-6-22(26-13-17)28-24-27-14-20-19-7-10-25-15-21(19)30(23(20)29-24)18-3-1-2-4-18/h5-7,10,13-16,18H,1-4,8-9,11-12H2,(H,26,27,28,29)
InChIKeyLFEZAGQLYZHSRW-UHFFFAOYSA-N
XLogP4.53
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-cyclopentyl-N-[5-(1,1-dioxothian-4-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 8-cyclopentyl-N-[5-(1,1-dioxothian-4-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 8-cyclopentyl-N-[5-(1,1-dioxothian-4-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 58299998) is 8-cyclopentyl-N-[5-(1,1-dioxothian-4-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 8-cyclopentyl-N-[5-(1,1-dioxothian-4-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 8-cyclopentyl-N-[5-(1,1-dioxothian-4-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 O=S1(=O)CCC(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of 8-cyclopentyl-N-[5-(1,1-dioxothian-4-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 LFEZAGQLYZHSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c31-33(32)11-8-16(9-12-33)17-5-6-22(26-13-17)28-24-27-14-20-19-7-10-25-15-21(19)30(23(20)29-24)18-3-1-2-4-18/h5-7,10,13-16,18H,1-4,8-9,11-12H2,(H,26,27,28,29).
What are the key properties of 8-cyclopentyl-N-[5-(1,1-dioxothian-4-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
8-cyclopentyl-N-[5-(1,1-dioxothian-4-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 462.58 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-N-[5-(1,1-dioxothian-4-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 58299998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).