7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

C53H64N10O4 — CID 143412826

IUPAC7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCCC1(CC)C(=O)N(CC(=O)N2CCCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCC1(CC)C(=O)N(CC(=O)N2CCCCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C27H33N5O2.C26H31N5O2/c1-3-27(4-2)20-14-21-19(18-10-8-9-17-15-28-30-24(17)25(18)29-21)13-22(20)32(26(27)34)16-23(33)31-11-6-5-7-12-31;1-3-26(4-2)19-13-20-18(17-9-7-8-16-14-27-29-23(16)24(17)28-20)12-21(19)31(25(26)33)15-22(32)30-10-5-6-11-30/h13-15,29H,3-12,16H2,1-2H3,(H,28,30);12-14,28H,3-11,15H2,1-2H3,(H,27,29)
InChIKeyWDTLOMUWVBNUKX-UHFFFAOYSA-N
MW905.16 g/mol
LogP8.54
Rot. Bonds8

About 7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (PubChem CID 143412826) has the molecular formula C53H64N10O4 and a molecular weight of 905.16 g/mol. Its IUPAC name is 7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.

Molecular Properties

Compound Name7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
PubChem CID143412826
Molecular FormulaC53H64N10O4
Molecular Weight905.16 g/mol
Exact Mass904.51
IUPAC Name7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCCC1(CC)C(=O)N(CC(=O)N2CCCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCC1(CC)C(=O)N(CC(=O)N2CCCCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C27H33N5O2.C26H31N5O2/c1-3-27(4-2)20-14-21-19(18-10-8-9-17-15-28-30-24(17)25(18)29-21)13-22(20)32(26(27)34)16-23(33)31-11-6-5-7-12-31;1-3-26(4-2)19-13-20-18(17-9-7-8-16-14-27-29-23(16)24(17)28-20)12-21(19)31(25(26)33)15-22(32)30-10-5-6-11-30/h13-15,29H,3-12,16H2,1-2H3,(H,28,30);12-14,28H,3-11,15H2,1-2H3,(H,27,29)
InChIKeyWDTLOMUWVBNUKX-UHFFFAOYSA-N
XLogP8.54
TPSA170.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.16
LogP ≤ 58.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The IUPAC name of 7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (CID 143412826) is 7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.
What is the SMILES notation for 7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The canonical SMILES for 7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is CCC1(CC)C(=O)N(CC(=O)N2CCCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCC1(CC)C(=O)N(CC(=O)N2CCCCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The InChIKey is WDTLOMUWVBNUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2.C26H31N5O2/c1-3-27(4-2)20-14-21-19(18-10-8-9-17-15-28-30-24(17)25(18)29-21)13-22(20)32(26(27)34)16-23(33)31-11-6-5-7-12-31;1-3-26(4-2)19-13-20-18(17-9-7-8-16-14-27-29-23(16)24(17)28-20)12-21(19)31(25(26)33)15-22(32)30-10-5-6-11-30/h13-15,29H,3-12,16H2,1-2H3,(H,28,30);12-14,28H,3-11,15H2,1-2H3,(H,27,29).
What are the key properties of 7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one has a molecular weight of 905.16 g/mol, XLogP of 8.54, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diethyl-5-(2-oxo-2-piperidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-diethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is sourced from PubChem (CID 143412826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).