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

C45H63N3O6 — CID 146568449

IUPAC4-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
SMILESCOc1cc2cc(c1)CN(C(=O)CCC(C)C)Cc1cc(cc(OC)c1)CN(C(=O)CCC(C)C)Cc1cc(cc(OC)c1)CN(C(=O)CCC(C)C)C2
InChIInChI=1S/C45H63N3O6/c1-31(2)10-13-43(49)46-25-34-16-36(21-40(19-34)52-7)27-47(44(50)14-11-32(3)4)29-38-18-39(24-42(23-38)54-9)30-48(45(51)15-12-33(5)6)28-37-17-35(26-46)20-41(22-37)53-8/h16-24,31-33H,10-15,25-30H2,1-9H3
InChIKeyDMSBEOOQHAOPLS-UHFFFAOYSA-N
MW742.01 g/mol
LogP8.92
Rot. Bonds12

About 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

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 (PubChem CID 146568449) has the molecular formula C45H63N3O6 and a molecular weight of 742.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID146568449
Molecular FormulaC45H63N3O6
Molecular Weight742.01 g/mol
Exact Mass741.47
IUPAC Name4-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
SMILESCOc1cc2cc(c1)CN(C(=O)CCC(C)C)Cc1cc(cc(OC)c1)CN(C(=O)CCC(C)C)Cc1cc(cc(OC)c1)CN(C(=O)CCC(C)C)C2
InChIInChI=1S/C45H63N3O6/c1-31(2)10-13-43(49)46-25-34-16-36(21-40(19-34)52-7)27-47(44(50)14-11-32(3)4)29-38-18-39(24-42(23-38)54-9)30-48(45(51)15-12-33(5)6)28-37-17-35(26-46)20-41(22-37)53-8/h16-24,31-33H,10-15,25-30H2,1-9H3
InChIKeyDMSBEOOQHAOPLS-UHFFFAOYSA-N
XLogP8.92
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.01
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[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
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9496484
1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921996
4-methyl-1-piperazin-1-ylpentan-1-one
CID 20596588
(4-methoxyphenyl) 4-methylpentanoate
CID 78780467
[4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032024
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
7-[(3-methoxyphenyl)methyl]-2-(4-methylpentanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45226503
1-(4-hydroxyiminopiperidin-1-yl)-4-methylpentan-1-one
CID 28780585
1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-4-methylpentan-1-one
CID 130214710

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2cc(c1)CN(C(=O)CCC(C)C)Cc1cc(cc(OC)c1)CN(C(=O)CCC(C)C)Cc1cc(cc(OC)c1)CN(C(=O)CCC(C)C)C2.
What is the InChIKey of 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?
The InChIKey is DMSBEOOQHAOPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N3O6/c1-31(2)10-13-43(49)46-25-34-16-36(21-40(19-34)52-7)27-47(44(50)14-11-32(3)4)29-38-18-39(24-42(23-38)54-9)30-48(45(51)15-12-33(5)6)28-37-17-35(26-46)20-41(22-37)53-8/h16-24,31-33H,10-15,25-30H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 742.01 g/mol, XLogP of 8.92, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146568449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).