1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one

C41H54N4O — CID 3041262

IUPAC1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one
SMILESCC(C)N(CCC(C(=O)C(CCN(C(C)C)C(C)C)(c1ccccc1)c1ccccn1)(c1ccccc1)c1ccccn1)C(C)C
InChIInChI=1S/C41H54N4O/c1-31(2)44(32(3)4)29-25-40(35-19-11-9-12-20-35,37-23-15-17-27-42-37)39(46)41(36-21-13-10-14-22-36,38-24-16-18-28-43-38)26-30-45(33(5)6)34(7)8/h9-24,27-28,31-34H,25-26,29-30H2,1-8H3
InChIKeyYXKOIBYNUMLJAP-UHFFFAOYSA-N
MW618.91 g/mol
LogP8.34
Rot. Bonds16

About 1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one

1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one (PubChem CID 3041262) has the molecular formula C41H54N4O and a molecular weight of 618.91 g/mol. Its IUPAC name is 1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one.

Molecular Properties

Compound Name1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one
PubChem CID3041262
Molecular FormulaC41H54N4O
Molecular Weight618.91 g/mol
Exact Mass618.43
IUPAC Name1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one
SMILESCC(C)N(CCC(C(=O)C(CCN(C(C)C)C(C)C)(c1ccccc1)c1ccccn1)(c1ccccc1)c1ccccn1)C(C)C
InChIInChI=1S/C41H54N4O/c1-31(2)44(32(3)4)29-25-40(35-19-11-9-12-20-35,37-23-15-17-27-42-37)39(46)41(36-21-13-10-14-22-36,38-24-16-18-28-43-38)26-30-45(33(5)6)34(7)8/h9-24,27-28,31-34H,25-26,29-30H2,1-8H3
InChIKeyYXKOIBYNUMLJAP-UHFFFAOYSA-N
XLogP8.34
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.91
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one?
The IUPAC name of 1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one (CID 3041262) is 1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one.
What is the SMILES notation for 1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one?
The canonical SMILES for 1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one is CC(C)N(CCC(C(=O)C(CCN(C(C)C)C(C)C)(c1ccccc1)c1ccccn1)(c1ccccc1)c1ccccn1)C(C)C.
What is the InChIKey of 1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one?
The InChIKey is YXKOIBYNUMLJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N4O/c1-31(2)44(32(3)4)29-25-40(35-19-11-9-12-20-35,37-23-15-17-27-42-37)39(46)41(36-21-13-10-14-22-36,38-24-16-18-28-43-38)26-30-45(33(5)6)34(7)8/h9-24,27-28,31-34H,25-26,29-30H2,1-8H3.
What are the key properties of 1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one?
1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one has a molecular weight of 618.91 g/mol, XLogP of 8.34, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one is sourced from PubChem (CID 3041262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).