1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one

C43H62N6O3 — CID 146564681

IUPAC1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one
SMILESCCCC(=O)N1Cc2cc(cc(NC)c2)CN(C(=O)CCC(C)C)Cc2cc(cc(NC)c2)CN(C(=O)CCC(C)C)Cc2cc(cc(NC)c2)C1
InChIInChI=1S/C43H62N6O3/c1-9-10-41(50)47-24-32-15-34(20-38(18-32)44-6)26-48(42(51)13-11-30(2)3)28-36-17-37(23-40(22-36)46-8)29-49(43(52)14-12-31(4)5)27-35-16-33(25-47)19-39(21-35)45-7/h15-23,30-31,44-46H,9-14,24-29H2,1-8H3
InChIKeyDVZGZQVSHKROTA-UHFFFAOYSA-N
MW711.01 g/mol
LogP8.38
Rot. Bonds11

About 1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one

1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one (PubChem CID 146564681) has the molecular formula C43H62N6O3 and a molecular weight of 711.01 g/mol. Its IUPAC name is 1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one
PubChem CID146564681
Molecular FormulaC43H62N6O3
Molecular Weight711.01 g/mol
Exact Mass710.49
IUPAC Name1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one
SMILESCCCC(=O)N1Cc2cc(cc(NC)c2)CN(C(=O)CCC(C)C)Cc2cc(cc(NC)c2)CN(C(=O)CCC(C)C)Cc2cc(cc(NC)c2)C1
InChIInChI=1S/C43H62N6O3/c1-9-10-41(50)47-24-32-15-34(20-38(18-32)44-6)26-48(42(51)13-11-30(2)3)28-36-17-37(23-40(22-36)46-8)29-49(43(52)14-12-31(4)5)27-35-16-33(25-47)19-39(21-35)45-7/h15-23,30-31,44-46H,9-14,24-29H2,1-8H3
InChIKeyDVZGZQVSHKROTA-UHFFFAOYSA-N
XLogP8.38
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.01
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one with MolForge

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Related Compounds

4-methyl-1-[7,15,23-trimethoxy-11,19-bis(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaen-3-yl]pentan-1-one
CID 146568449
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
1-(3-methylideneazetidin-1-yl)butan-1-one
CID 155738146
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119562078
1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-4-methylpentan-1-one
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4-methyl-1-piperazin-1-ylpentan-1-one
CID 20596588
4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one
CID 58450079
ethane;4-methyl-1-piperazin-1-ylpentan-1-one
CID 143763421
1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one
CID 130410946
2-[4-(4-methylpentanoyl)piperazin-1-yl]-N-phenylacetamide
CID 37280943
1-(4-hydroxyiminopiperidin-1-yl)-4-methylpentan-1-one
CID 28780585

Frequently Asked Questions

What is the IUPAC name of 1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one (CID 146564681) is 1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one is CCCC(=O)N1Cc2cc(cc(NC)c2)CN(C(=O)CCC(C)C)Cc2cc(cc(NC)c2)CN(C(=O)CCC(C)C)Cc2cc(cc(NC)c2)C1.
What is the InChIKey of 1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one?
The InChIKey is DVZGZQVSHKROTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62N6O3/c1-9-10-41(50)47-24-32-15-34(20-38(18-32)44-6)26-48(42(51)13-11-30(2)3)28-36-17-37(23-40(22-36)46-8)29-49(43(52)14-12-31(4)5)27-35-16-33(25-47)19-39(21-35)45-7/h15-23,30-31,44-46H,9-14,24-29H2,1-8H3.
What are the key properties of 1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one?
1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one has a molecular weight of 711.01 g/mol, XLogP of 8.38, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-butanoyl-7,15,23-tris(methylamino)-19-(4-methylpentanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13(26),14,16,21,23-nonaen-3-yl]-4-methylpentan-1-one is sourced from PubChem (CID 146564681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).