but-1-yne;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-[(Z)-4-methoxyhex-3-en-3-yl]-6-methylpyridine-4-carboxamide;ethane;4-methylideneoctane

C45H74N4O2 — CID 172617305

IUPACbut-1-yne;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-[(Z)-4-methoxyhex-3-en-3-yl]-6-methylpyridine-4-carboxamide;ethane;4-methylideneoctane
SMILESC#CCC.C1CCCC1.C=C(CCC)CCCC.CC.CC.CC/C(OC)=C(\CC)c1cc(C(=O)Nc2nc3ccc(C)cc3n2C)cc(C)n1
InChIInChI=1S/C23H28N4O2.C9H18.C5H10.C4H6.2C2H6/c1-7-17(21(8-2)29-6)19-13-16(12-15(4)24-19)22(28)26-23-25-18-10-9-14(3)11-20(18)27(23)5;1-4-6-8-9(3)7-5-2;1-2-4-5-3-1;1-3-4-2;2*1-2/h9-13H,7-8H2,1-6H3,(H,25,26,28);3-8H2,1-2H3;1-5H2;1H,4H2,2H3;2*1-2H3/b21-17-;;;;;
InChIKeyOGITUNLRTQOMGH-MAYWLOCRSA-N
MW703.11 g/mol
LogP13.58
Rot. Bonds11

About but-1-yne;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-[(Z)-4-methoxyhex-3-en-3-yl]-6-methylpyridine-4-carboxamide;ethane;4-methylideneoctane

but-1-yne;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-[(Z)-4-methoxyhex-3-en-3-yl]-6-methylpyridine-4-carboxamide;ethane;4-methylideneoctane (PubChem CID 172617305) has the molecular formula C45H74N4O2 and a molecular weight of 703.11 g/mol. Its IUPAC name is but-1-yne;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-[(Z)-4-methoxyhex-3-en-3-yl]-6-methylpyridine-4-carboxamide;ethane;4-methylideneoctane.

Molecular Properties

Compound Namebut-1-yne;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-[(Z)-4-methoxyhex-3-en-3-yl]-6-methylpyridine-4-carboxamide;ethane;4-methylideneoctane
PubChem CID172617305
Molecular FormulaC45H74N4O2
Molecular Weight703.11 g/mol
Exact Mass702.58
IUPAC Namebut-1-yne;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-[(Z)-4-methoxyhex-3-en-3-yl]-6-methylpyridine-4-carboxamide;ethane;4-methylideneoctane
SMILESC#CCC.C1CCCC1.C=C(CCC)CCCC.CC.CC.CC/C(OC)=C(\CC)c1cc(C(=O)Nc2nc3ccc(C)cc3n2C)cc(C)n1
InChIInChI=1S/C23H28N4O2.C9H18.C5H10.C4H6.2C2H6/c1-7-17(21(8-2)29-6)19-13-16(12-15(4)24-19)22(28)26-23-25-18-10-9-14(3)11-20(18)27(23)5;1-4-6-8-9(3)7-5-2;1-2-4-5-3-1;1-3-4-2;2*1-2/h9-13H,7-8H2,1-6H3,(H,25,26,28);3-8H2,1-2H3;1-5H2;1H,4H2,2H3;2*1-2H3/b21-17-;;;;;
InChIKeyOGITUNLRTQOMGH-MAYWLOCRSA-N
XLogP13.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.11
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-yne;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-[(Z)-4-methoxyhex-3-en-3-yl]-6-methylpyridine-4-carboxamide;ethane;4-methylideneoctane?
The IUPAC name of but-1-yne;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-[(Z)-4-methoxyhex-3-en-3-yl]-6-methylpyridine-4-carboxamide;ethane;4-methylideneoctane (CID 172617305) is but-1-yne;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-[(Z)-4-methoxyhex-3-en-3-yl]-6-methylpyridine-4-carboxamide;ethane;4-methylideneoctane.
What is the SMILES notation for but-1-yne;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-[(Z)-4-methoxyhex-3-en-3-yl]-6-methylpyridine-4-carboxamide;ethane;4-methylideneoctane?
The canonical SMILES for but-1-yne;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-[(Z)-4-methoxyhex-3-en-3-yl]-6-methylpyridine-4-carboxamide;ethane;4-methylideneoctane is C#CCC.C1CCCC1.C=C(CCC)CCCC.CC.CC.CC/C(OC)=C(\CC)c1cc(C(=O)Nc2nc3ccc(C)cc3n2C)cc(C)n1.
What is the InChIKey of but-1-yne;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-[(Z)-4-methoxyhex-3-en-3-yl]-6-methylpyridine-4-carboxamide;ethane;4-methylideneoctane?
The InChIKey is OGITUNLRTQOMGH-MAYWLOCRSA-N. The full InChI is InChI=1S/C23H28N4O2.C9H18.C5H10.C4H6.2C2H6/c1-7-17(21(8-2)29-6)19-13-16(12-15(4)24-19)22(28)26-23-25-18-10-9-14(3)11-20(18)27(23)5;1-4-6-8-9(3)7-5-2;1-2-4-5-3-1;1-3-4-2;2*1-2/h9-13H,7-8H2,1-6H3,(H,25,26,28);3-8H2,1-2H3;1-5H2;1H,4H2,2H3;2*1-2H3/b21-17-;;;;;.
What are the key properties of but-1-yne;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-[(Z)-4-methoxyhex-3-en-3-yl]-6-methylpyridine-4-carboxamide;ethane;4-methylideneoctane?
but-1-yne;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-[(Z)-4-methoxyhex-3-en-3-yl]-6-methylpyridine-4-carboxamide;ethane;4-methylideneoctane has a molecular weight of 703.11 g/mol, XLogP of 13.58, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-[(Z)-4-methoxyhex-3-en-3-yl]-6-methylpyridine-4-carboxamide;ethane;4-methylideneoctane is sourced from PubChem (CID 172617305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).