[4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone

C25H37N3O4 — CID 176715576

IUPAC[4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone
SMILESC=C/C(=C(\C=C(\N)C(C)C)OC)C1CCN(C(=O)c2cc(OC)c(OC(C)C)cn2)CC1
InChIInChI=1S/C25H37N3O4/c1-8-19(22(30-6)13-20(26)16(2)3)18-9-11-28(12-10-18)25(29)21-14-23(31-7)24(15-27-21)32-17(4)5/h8,13-18H,1,9-12,26H2,2-7H3/b20-13+,22-19-
InChIKeyOIPJKZZHRLHOJZ-LVENCLQRSA-N
MW443.59 g/mol
LogP4.31
Rot. Bonds9

About [4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone

[4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone (PubChem CID 176715576) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is [4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone
PubChem CID176715576
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name[4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone
SMILESC=C/C(=C(\C=C(\N)C(C)C)OC)C1CCN(C(=O)c2cc(OC)c(OC(C)C)cn2)CC1
InChIInChI=1S/C25H37N3O4/c1-8-19(22(30-6)13-20(26)16(2)3)18-9-11-28(12-10-18)25(29)21-14-23(31-7)24(15-27-21)32-17(4)5/h8,13-18H,1,9-12,26H2,2-7H3/b20-13+,22-19-
InChIKeyOIPJKZZHRLHOJZ-LVENCLQRSA-N
XLogP4.31
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-methoxy-5-[(6-methoxy-3-pyridinyl)oxy]-2-pyridinyl]-[4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]piperidin-1-yl]methanone
CID 155208466
[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-methoxy-5-(4-methoxyphenoxy)-2-pyridinyl]methanone
CID 138674698
[4-(6-amino-4-methoxy-3-pyridinyl)piperidin-1-yl]-[4-methoxy-5-(1,3,3-trifluoro-2-methylpropoxy)-2-pyridinyl]methanone
CID 175421877
methyl 1-(3-amino-4-propan-2-yloxybenzoyl)piperidine-4-carboxylate
CID 171933184
[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-methoxy-5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]methanone
CID 138674755
[4-methoxy-5-(2-methylpropoxy)-2-pyridinyl]-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]methanone
CID 175421866
1-[(3-methoxy-4-propan-2-yloxyphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122090112
1-(3,4-dimethoxybenzoyl)-N-[1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 132667894
(4-methylpiperidin-1-yl)-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]methanone
CID 109183358
1-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]piperidine-1,4-dicarboxamide
CID 56808444
N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2-methyl-3-(methylamino)propanamide
CID 119796031
1-(4,5-dimethoxy-2-methylbenzoyl)piperidine-4-carboxamide
CID 110763601

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone?
The IUPAC name of [4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone (CID 176715576) is [4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone.
What is the SMILES notation for [4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone?
The canonical SMILES for [4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone is C=C/C(=C(\C=C(\N)C(C)C)OC)C1CCN(C(=O)c2cc(OC)c(OC(C)C)cn2)CC1.
What is the InChIKey of [4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone?
The InChIKey is OIPJKZZHRLHOJZ-LVENCLQRSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-8-19(22(30-6)13-20(26)16(2)3)18-9-11-28(12-10-18)25(29)21-14-23(31-7)24(15-27-21)32-17(4)5/h8,13-18H,1,9-12,26H2,2-7H3/b20-13+,22-19-.
What are the key properties of [4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone?
[4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone has a molecular weight of 443.59 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z,5E)-6-amino-4-methoxy-7-methylocta-1,3,5-trien-3-yl]piperidin-1-yl]-(4-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone is sourced from PubChem (CID 176715576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).