N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

C23H28N8 — CID 155077752

IUPACN-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4ccc5ncc(C(C)C)n5c4n3)nc2)CC1
InChIInChI=1S/C23H28N8/c1-4-29-9-11-30(12-10-29)18-6-7-20(24-14-18)27-23-26-13-17-5-8-21-25-15-19(16(2)3)31(21)22(17)28-23/h5-8,13-16H,4,9-12H2,1-3H3,(H,24,26,27,28)
InChIKeySCBWUWSGMJMJRU-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.68
Rot. Bonds5

About N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 155077752) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

Molecular Properties

Compound NameN-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID155077752
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC NameN-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4ccc5ncc(C(C)C)n5c4n3)nc2)CC1
InChIInChI=1S/C23H28N8/c1-4-29-9-11-30(12-10-29)18-6-7-20(24-14-18)27-23-26-13-17-5-8-21-25-15-19(16(2)3)31(21)22(17)28-23/h5-8,13-16H,4,9-12H2,1-3H3,(H,24,26,27,28)
InChIKeySCBWUWSGMJMJRU-UHFFFAOYSA-N
XLogP3.68
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The IUPAC name of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 155077752) is N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.
What is the SMILES notation for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The canonical SMILES for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is CCN1CCN(c2ccc(Nc3ncc4ccc5ncc(C(C)C)n5c4n3)nc2)CC1.
What is the InChIKey of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The InChIKey is SCBWUWSGMJMJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8/c1-4-29-9-11-30(12-10-29)18-6-7-20(24-14-18)27-23-26-13-17-5-8-21-25-15-19(16(2)3)31(21)22(17)28-23/h5-8,13-16H,4,9-12H2,1-3H3,(H,24,26,27,28).
What are the key properties of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine has a molecular weight of 416.53 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is sourced from PubChem (CID 155077752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).