N-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide

C25H29N5O2 — CID 135961182

IUPACN-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide
SMILESCCC1(CC)C(=O)N(CC(=O)NC2CC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C25H29N5O2/c1-3-25(4-2)18-11-19-17(16-7-5-6-14-12-26-29-22(14)23(16)28-19)10-20(18)30(24(25)32)13-21(31)27-15-8-9-15/h10-12,15,28H,3-9,13H2,1-2H3,(H,26,29)(H,27,31)
InChIKeyUCBQDDFMCUXZAX-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.73
Rot. Bonds5

About N-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide

N-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide (PubChem CID 135961182) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide
PubChem CID135961182
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC NameN-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide
SMILESCCC1(CC)C(=O)N(CC(=O)NC2CC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C25H29N5O2/c1-3-25(4-2)18-11-19-17(16-7-5-6-14-12-26-29-22(14)23(16)28-19)10-20(18)30(24(25)32)13-21(31)27-15-8-9-15/h10-12,15,28H,3-9,13H2,1-2H3,(H,26,29)(H,27,31)
InChIKeyUCBQDDFMCUXZAX-UHFFFAOYSA-N
XLogP3.73
TPSA93.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-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 157359435
7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-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 135961247
5-(2-methylsulfinylethyl)-7,7-dipropyl-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 135961254
5-(3-hydroxypropyl)-7,7-dimethyl-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 135961271
7,7-bis(2-hydroxyethyl)-5-propan-2-yl-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 135961297
7,7-dimethyl-5-pyrazin-2-yl-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 135961289
7,7-diethyl-5-prop-2-enyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
CID 135961319
7,7-dimethyl-5-(1-methylpiperidin-4-yl)-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;N-[2-(7,7-dimethyl-6-oxo-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-5-yl)ethyl]methanesulfonamide;N-[2-(7,7-dimethyl-6-oxo-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-5-yl)ethyl]-N-methylacetamide;5-ethyl-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;5-(1-ethylpiperidin-4-yl)-7,7-dimethyl-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;5-(2-morpholin-4-yl-2-oxoethyl)-7,7-dipropyl-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 162054082
7-methyl-5-thiophen-2-yl-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 143412991
4-(2-chloroethyl)morpholine;7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-morpholin-4-ylethyl)-7,7-dipropyl-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;5-(2-morpholin-4-ylethyl)-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
CID 159587275
(16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one
CID 143413042
6-acetyl-13,13,15-trimethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione
CID 58811758

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide?
The IUPAC name of N-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide (CID 135961182) is N-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide.
What is the SMILES notation for N-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide?
The canonical SMILES for N-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide is CCC1(CC)C(=O)N(CC(=O)NC2CC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of N-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide?
The InChIKey is UCBQDDFMCUXZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-3-25(4-2)18-11-19-17(16-7-5-6-14-12-26-29-22(14)23(16)28-19)10-20(18)30(24(25)32)13-21(31)27-15-8-9-15/h10-12,15,28H,3-9,13H2,1-2H3,(H,26,29)(H,27,31).
What are the key properties of N-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide?
N-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide has a molecular weight of 431.54 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide is sourced from PubChem (CID 135961182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).