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

C23H28N4O3 — CID 135961297

IUPAC7,7-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
SMILESCC(C)N1C(=O)C(CCO)(CCO)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C23H28N4O3/c1-13(2)27-19-10-16-15-5-3-4-14-12-24-26-20(14)21(15)25-18(16)11-17(19)23(6-8-28,7-9-29)22(27)30/h10-13,25,28-29H,3-9H2,1-2H3,(H,24,26)
InChIKeyXWQOMBXBPDZGCR-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.80
Rot. Bonds5

About 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

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 (PubChem CID 135961297) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,7-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
PubChem CID135961297
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name7,7-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
SMILESCC(C)N1C(=O)C(CCO)(CCO)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C23H28N4O3/c1-13(2)27-19-10-16-15-5-3-4-14-12-24-26-20(14)21(15)25-18(16)11-17(19)23(6-8-28,7-9-29)22(27)30/h10-13,25,28-29H,3-9H2,1-2H3,(H,24,26)
InChIKeyXWQOMBXBPDZGCR-UHFFFAOYSA-N
XLogP2.80
TPSA105.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1C(=O)C(CCO)(CCO)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.
What is the InChIKey of 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?
The InChIKey is XWQOMBXBPDZGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-13(2)27-19-10-16-15-5-3-4-14-12-24-26-20(14)21(15)25-18(16)11-17(19)23(6-8-28,7-9-29)22(27)30/h10-13,25,28-29H,3-9H2,1-2H3,(H,24,26).
What are the key properties of 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?
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 has a molecular weight of 408.50 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135961297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).