N-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide

C29H34N6O4 — CID 167272603

IUPACN-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide
SMILESC=N/C(=C\C(=C/C)Oc1ccc2nc(Nc3cc(C4CC4)cn(CC4(CO)CC4)c3=O)n(C)c2c1)NC(C)=O
InChIInChI=1S/C29H34N6O4/c1-5-21(14-26(30-3)31-18(2)37)39-22-8-9-23-25(13-22)34(4)28(32-23)33-24-12-20(19-6-7-19)15-35(27(24)38)16-29(17-36)10-11-29/h5,8-9,12-15,19,36H,3,6-7,10-11,16-17H2,1-2,4H3,(H,31,37)(H,32,33)/b21-5+,26-14+
InChIKeySCAYHJVWVYKTRQ-WNFKZVFQSA-N
MW530.63 g/mol
LogP4.09
Rot. Bonds11

About N-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide

N-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide (PubChem CID 167272603) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide.

Molecular Properties

Compound NameN-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide
PubChem CID167272603
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC NameN-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide
SMILESC=N/C(=C\C(=C/C)Oc1ccc2nc(Nc3cc(C4CC4)cn(CC4(CO)CC4)c3=O)n(C)c2c1)NC(C)=O
InChIInChI=1S/C29H34N6O4/c1-5-21(14-26(30-3)31-18(2)37)39-22-8-9-23-25(13-22)34(4)28(32-23)33-24-12-20(19-6-7-19)15-35(27(24)38)16-29(17-36)10-11-29/h5,8-9,12-15,19,36H,3,6-7,10-11,16-17H2,1-2,4H3,(H,31,37)(H,32,33)/b21-5+,26-14+
InChIKeySCAYHJVWVYKTRQ-WNFKZVFQSA-N
XLogP4.09
TPSA122.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide?
The IUPAC name of N-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide (CID 167272603) is N-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide.
What is the SMILES notation for N-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide?
The canonical SMILES for N-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide is C=N/C(=C\C(=C/C)Oc1ccc2nc(Nc3cc(C4CC4)cn(CC4(CO)CC4)c3=O)n(C)c2c1)NC(C)=O.
What is the InChIKey of N-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide?
The InChIKey is SCAYHJVWVYKTRQ-WNFKZVFQSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-5-21(14-26(30-3)31-18(2)37)39-22-8-9-23-25(13-22)34(4)28(32-23)33-24-12-20(19-6-7-19)15-35(27(24)38)16-29(17-36)10-11-29/h5,8-9,12-15,19,36H,3,6-7,10-11,16-17H2,1-2,4H3,(H,31,37)(H,32,33)/b21-5+,26-14+.
What are the key properties of N-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide?
N-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide has a molecular weight of 530.63 g/mol, XLogP of 4.09, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide is sourced from PubChem (CID 167272603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).