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

C29H32N4O5 — CID 131898473

IUPAC3-[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
SMILESCc1cc(C)n(CCC(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)CO4)c(=O)n1
InChIInChI=1S/C29H32N4O5/c1-19-15-20(2)32(29(36)31-19)13-10-27(35)33-12-9-21-16-24-7-8-25(21)28(33)22-5-3-6-23(17-22)37-14-4-11-30-26(34)18-38-24/h3,5-8,15-17,28H,4,9-14,18H2,1-2H3,(H,30,34)
InChIKeyGISCVIDGCFAIPA-UHFFFAOYSA-N
MW516.60 g/mol
LogP2.70
Rot. Bonds3

About 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

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 (PubChem CID 131898473) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID131898473
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name3-[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
SMILESCc1cc(C)n(CCC(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)CO4)c(=O)n1
InChIInChI=1S/C29H32N4O5/c1-19-15-20(2)32(29(36)31-19)13-10-27(35)33-12-9-21-16-24-7-8-25(21)28(33)22-5-3-6-23(17-22)37-14-4-11-30-26(34)18-38-24/h3,5-8,15-17,28H,4,9-14,18H2,1-2H3,(H,30,34)
InChIKeyGISCVIDGCFAIPA-UHFFFAOYSA-N
XLogP2.70
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
3-[3-(3-chloro-1,2-oxazol-5-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 170502594
3-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-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 170504916
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
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
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-(6-aminohexanoyl)-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 169411167
9-methoxy-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-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 170506399
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)n(CCC(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)CO4)c(=O)n1.
What is the InChIKey of 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?
The InChIKey is GISCVIDGCFAIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-19-15-20(2)32(29(36)31-19)13-10-27(35)33-12-9-21-16-24-7-8-25(21)28(33)22-5-3-6-23(17-22)37-14-4-11-30-26(34)18-38-24/h3,5-8,15-17,28H,4,9-14,18H2,1-2H3,(H,30,34).
What are the key properties of 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?
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 has a molecular weight of 516.60 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131898473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).