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

C21H24N4O2 — CID 135961271

IUPAC5-(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
SMILESCC1(C)C(=O)N(CCCO)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C21H24N4O2/c1-21(2)15-10-16-14(9-17(15)25(20(21)27)7-4-8-26)13-6-3-5-12-11-22-24-18(12)19(13)23-16/h9-11,23,26H,3-8H2,1-2H3,(H,22,24)
InChIKeyHWNUQJZHIPBGNM-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.05
Rot. Bonds3

About 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

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 (PubChem CID 135961271) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID135961271
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name5-(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
SMILESCC1(C)C(=O)N(CCCO)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C21H24N4O2/c1-21(2)15-10-16-14(9-17(15)25(20(21)27)7-4-8-26)13-6-3-5-12-11-22-24-18(12)19(13)23-16/h9-11,23,26H,3-8H2,1-2H3,(H,22,24)
InChIKeyHWNUQJZHIPBGNM-UHFFFAOYSA-N
XLogP3.05
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(=O)N(CCCO)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 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?
The InChIKey is HWNUQJZHIPBGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-21(2)15-10-16-14(9-17(15)25(20(21)27)7-4-8-26)13-6-3-5-12-11-22-24-18(12)19(13)23-16/h9-11,23,26H,3-8H2,1-2H3,(H,22,24).
What are the key properties of 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?
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 has a molecular weight of 364.45 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135961271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).