5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol

C29H29N5O2 — CID 136726012

IUPAC5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(N4CCCCC4)cc3[nH]2)=C(O)CN1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C29H29N5O2/c30-28-27(29-31-24-13-12-21(17-25(24)32-29)33-14-5-2-6-15-33)26(35)18-34(28)22-10-7-11-23(16-22)36-19-20-8-3-1-4-9-20/h1,3-4,7-13,16-17,30,35H,2,5-6,14-15,18-19H2,(H,31,32)/b30-28-
InChIKeyZCPQMCLWDPEAKU-HYOGKJQXSA-N
MW479.58 g/mol
LogP5.90
Rot. Bonds6

About 5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol

5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 136726012) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
PubChem CID136726012
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(N4CCCCC4)cc3[nH]2)=C(O)CN1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C29H29N5O2/c30-28-27(29-31-24-13-12-21(17-25(24)32-29)33-14-5-2-6-15-33)26(35)18-34(28)22-10-7-11-23(16-22)36-19-20-8-3-1-4-9-20/h1,3-4,7-13,16-17,30,35H,2,5-6,14-15,18-19H2,(H,31,32)/b30-28-
InChIKeyZCPQMCLWDPEAKU-HYOGKJQXSA-N
XLogP5.90
TPSA88.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (CID 136726012) is 5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccc(N4CCCCC4)cc3[nH]2)=C(O)CN1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is ZCPQMCLWDPEAKU-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H29N5O2/c30-28-27(29-31-24-13-12-21(17-25(24)32-29)33-14-5-2-6-15-33)26(35)18-34(28)22-10-7-11-23(16-22)36-19-20-8-3-1-4-9-20/h1,3-4,7-13,16-17,30,35H,2,5-6,14-15,18-19H2,(H,31,32)/b30-28-.
What are the key properties of 5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 479.58 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136726012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).