3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one

C37H52N6O2 — CID 156684394

IUPAC3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one
SMILESCNc1cc2cc(c1)CN(C(=O)CC(C)C)Cc1cc(cc(NC)c1)CN(C(=O)CC(C)C)Cc1cc(cc(NC)c1)CNC2
InChIInChI=1S/C37H52N6O2/c1-25(2)8-36(44)42-21-29-10-27(13-33(15-29)38-5)19-41-20-28-11-30(16-34(14-28)39-6)22-43(37(45)9-26(3)4)24-32-12-31(23-42)17-35(18-32)40-7/h10-18,25-26,38-41H,8-9,19-24H2,1-7H3
InChIKeyQFZRRRSFRIYOMT-UHFFFAOYSA-N
MW612.86 g/mol
LogP6.56
Rot. Bonds7

About 3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one

3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one (PubChem CID 156684394) has the molecular formula C37H52N6O2 and a molecular weight of 612.86 g/mol. Its IUPAC name is 3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one
PubChem CID156684394
Molecular FormulaC37H52N6O2
Molecular Weight612.86 g/mol
Exact Mass612.42
IUPAC Name3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one
SMILESCNc1cc2cc(c1)CN(C(=O)CC(C)C)Cc1cc(cc(NC)c1)CN(C(=O)CC(C)C)Cc1cc(cc(NC)c1)CNC2
InChIInChI=1S/C37H52N6O2/c1-25(2)8-36(44)42-21-29-10-27(13-33(15-29)38-5)19-41-20-28-11-30(16-34(14-28)39-6)22-43(37(45)9-26(3)4)24-32-12-31(23-42)17-35(18-32)40-7/h10-18,25-26,38-41H,8-9,19-24H2,1-7H3
InChIKeyQFZRRRSFRIYOMT-UHFFFAOYSA-N
XLogP6.56
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.86
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one with MolForge

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Related Compounds

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
3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one
CID 146568425
1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylbutan-1-one
CID 130641997
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110365702
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
3-methyl-1-(3-methylbutanoyl)imidazolidin-4-one
CID 131020239
1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one
CID 89296573
1-methyl-4-(3-methylbutanoyl)piperazin-2-one
CID 110708045
1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylbutan-1-one
CID 59272651
3-methyl-N-[4-(methylamino)phenyl]butanamide
CID 63090374
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one (CID 156684394) is 3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one is CNc1cc2cc(c1)CN(C(=O)CC(C)C)Cc1cc(cc(NC)c1)CN(C(=O)CC(C)C)Cc1cc(cc(NC)c1)CNC2.
What is the InChIKey of 3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one?
The InChIKey is QFZRRRSFRIYOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N6O2/c1-25(2)8-36(44)42-21-29-10-27(13-33(15-29)38-5)19-41-20-28-11-30(16-34(14-28)39-6)22-43(37(45)9-26(3)4)24-32-12-31(23-42)17-35(18-32)40-7/h10-18,25-26,38-41H,8-9,19-24H2,1-7H3.
What are the key properties of 3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one?
3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one has a molecular weight of 612.86 g/mol, XLogP of 6.56, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[7,15,23-tris(methylamino)-11-(3-methylbutanoyl)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one is sourced from PubChem (CID 156684394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).