1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one

C39H54N6O3 — CID 146565903

IUPAC1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1Cc2cncc(c2)CN(C(=O)CCC(C)C)Cc2cncc(c2)CN(C(=O)CCC(C)C)Cc2cncc(c2)C1
InChIInChI=1S/C39H54N6O3/c1-28(2)7-10-37(46)43-22-31-13-33(18-40-16-31)24-44(38(47)11-8-29(3)4)26-35-15-36(21-42-20-35)27-45(39(48)12-9-30(5)6)25-34-14-32(23-43)17-41-19-34/h13-21,28-30H,7-12,22-27H2,1-6H3
InChIKeyGDHHIQSDNSVLDD-UHFFFAOYSA-N
MW654.90 g/mol
LogP7.08
Rot. Bonds9

About 1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one

1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one (PubChem CID 146565903) has the molecular formula C39H54N6O3 and a molecular weight of 654.90 g/mol. Its IUPAC name is 1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one
PubChem CID146565903
Molecular FormulaC39H54N6O3
Molecular Weight654.90 g/mol
Exact Mass654.43
IUPAC Name1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1Cc2cncc(c2)CN(C(=O)CCC(C)C)Cc2cncc(c2)CN(C(=O)CCC(C)C)Cc2cncc(c2)C1
InChIInChI=1S/C39H54N6O3/c1-28(2)7-10-37(46)43-22-31-13-33(18-40-16-31)24-44(38(47)11-8-29(3)4)26-35-15-36(21-42-20-35)27-45(39(48)12-9-30(5)6)25-34-14-32(23-43)17-41-19-34/h13-21,28-30H,7-12,22-27H2,1-6H3
InChIKeyGDHHIQSDNSVLDD-UHFFFAOYSA-N
XLogP7.08
TPSA99.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one (CID 146565903) is 1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one is CC(C)CCC(=O)N1Cc2cncc(c2)CN(C(=O)CCC(C)C)Cc2cncc(c2)CN(C(=O)CCC(C)C)Cc2cncc(c2)C1.
What is the InChIKey of 1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one?
The InChIKey is GDHHIQSDNSVLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N6O3/c1-28(2)7-10-37(46)43-22-31-13-33(18-40-16-31)24-44(38(47)11-8-29(3)4)26-35-15-36(21-42-20-35)27-45(39(48)12-9-30(5)6)25-34-14-32(23-43)17-41-19-34/h13-21,28-30H,7-12,22-27H2,1-6H3.
What are the key properties of 1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one?
1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one has a molecular weight of 654.90 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11,19-bis(4-methylpentanoyl)-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]-4-methylpentan-1-one is sourced from PubChem (CID 146565903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).