6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C24H27N5O2 — CID 173334451

IUPAC6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESN#C/N=C(\N)N(c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1)C1CCCC1
InChIInChI=1S/C24H27N5O2/c25-17-28-24(26)29(20-9-1-2-10-20)21-11-5-7-18(15-21)22(12-3-4-13-23(30)31)19-8-6-14-27-16-19/h5-8,11-12,14-16,20H,1-4,9-10,13H2,(H2,26,28)(H,30,31)
InChIKeyKEROIZOYYMOXOV-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.31
Rot. Bonds8

About 6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 173334451) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID173334451
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESN#C/N=C(\N)N(c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1)C1CCCC1
InChIInChI=1S/C24H27N5O2/c25-17-28-24(26)29(20-9-1-2-10-20)21-11-5-7-18(15-21)22(12-3-4-13-23(30)31)19-8-6-14-27-16-19/h5-8,11-12,14-16,20H,1-4,9-10,13H2,(H2,26,28)(H,30,31)
InChIKeyKEROIZOYYMOXOV-UHFFFAOYSA-N
XLogP4.31
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of 6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 173334451) is 6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for 6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for 6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is N#C/N=C(\N)N(c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1)C1CCCC1.
What is the InChIKey of 6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is KEROIZOYYMOXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c25-17-28-24(26)29(20-9-1-2-10-20)21-11-5-7-18(15-21)22(12-3-4-13-23(30)31)19-8-6-14-27-16-19/h5-8,11-12,14-16,20H,1-4,9-10,13H2,(H2,26,28)(H,30,31).
What are the key properties of 6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 417.51 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 173334451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).