3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one

C27H33N3O4 — CID 131943642

IUPAC3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one
SMILESCN1CCC(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)CO4)CC1
InChIInChI=1S/C27H33N3O4/c1-29-12-8-19(9-13-29)27(32)30-14-10-20-16-23-6-7-24(20)26(30)21-4-2-5-22(17-21)33-15-3-11-28-25(31)18-34-23/h2,4-7,16-17,19,26H,3,8-15,18H2,1H3,(H,28,31)
InChIKeyAJZMXKQMGPXYPH-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.78
Rot. Bonds1

About 3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one

3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one (PubChem CID 131943642) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one.

Molecular Properties

Compound Name3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one
PubChem CID131943642
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one
SMILESCN1CCC(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)CO4)CC1
InChIInChI=1S/C27H33N3O4/c1-29-12-8-19(9-13-29)27(32)30-14-10-20-16-23-6-7-24(20)26(30)21-4-2-5-22(17-21)33-15-3-11-28-25(31)18-34-23/h2,4-7,16-17,19,26H,3,8-15,18H2,1H3,(H,28,31)
InChIKeyAJZMXKQMGPXYPH-UHFFFAOYSA-N
XLogP2.78
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one with MolForge

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Related Compounds

3-(cyclopropanecarbonyl)-15-hydroxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169411728
3-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one
CID 131898473
3-(2,3-dihydro-1-benzofuran-5-carbonyl)-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170509259
3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 169410590
9-methoxy-3-(4-methylsulfonylbenzoyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170510971
10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
CID 171713102
3-(pyrimidine-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one
CID 169416311
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170510661
3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169414459
15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 131890543
3-(2-amino-1,3-benzothiazole-5-carbonyl)-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 169411163
9-methoxy-3-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 169411715

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one?
The IUPAC name of 3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one (CID 131943642) is 3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one.
What is the SMILES notation for 3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one?
The canonical SMILES for 3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one is CN1CCC(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)CO4)CC1.
What is the InChIKey of 3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one?
The InChIKey is AJZMXKQMGPXYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-29-12-8-19(9-13-29)27(32)30-14-10-20-16-23-6-7-24(20)26(30)21-4-2-5-22(17-21)33-15-3-11-28-25(31)18-34-23/h2,4-7,16-17,19,26H,3,8-15,18H2,1H3,(H,28,31).
What are the key properties of 3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one?
3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one has a molecular weight of 463.58 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one is sourced from PubChem (CID 131943642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).