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)-N,N-bis(prop-2-enyl)acetamide

C26H29N5O2 — CID 135961186

IUPAC2-(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)-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)CN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C26H29N5O2/c1-5-10-30(11-6-2)22(32)15-31-21-12-18-17-9-7-8-16-14-27-29-23(16)24(17)28-20(18)13-19(21)26(3,4)25(31)33/h5-6,12-14,28H,1-2,7-11,15H2,3-4H3,(H,27,29)
InChIKeyWUUPDGYRHDALTP-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.87
Rot. Bonds6

About 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)-N,N-bis(prop-2-enyl)acetamide

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)-N,N-bis(prop-2-enyl)acetamide (PubChem CID 135961186) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 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)-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

Compound Name2-(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)-N,N-bis(prop-2-enyl)acetamide
PubChem CID135961186
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name2-(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)-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)CN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C26H29N5O2/c1-5-10-30(11-6-2)22(32)15-31-21-12-18-17-9-7-8-16-14-27-29-23(16)24(17)28-20(18)13-19(21)26(3,4)25(31)33/h5-6,12-14,28H,1-2,7-11,15H2,3-4H3,(H,27,29)
InChIKeyWUUPDGYRHDALTP-UHFFFAOYSA-N
XLogP3.87
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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)-N,N-bis(prop-2-enyl)acetamide?
The IUPAC name of 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)-N,N-bis(prop-2-enyl)acetamide (CID 135961186) is 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)-N,N-bis(prop-2-enyl)acetamide.
What is the SMILES notation for 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)-N,N-bis(prop-2-enyl)acetamide?
The canonical SMILES for 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)-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)CN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.
What is the InChIKey of 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)-N,N-bis(prop-2-enyl)acetamide?
The InChIKey is WUUPDGYRHDALTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-5-10-30(11-6-2)22(32)15-31-21-12-18-17-9-7-8-16-14-27-29-23(16)24(17)28-20(18)13-19(21)26(3,4)25(31)33/h5-6,12-14,28H,1-2,7-11,15H2,3-4H3,(H,27,29).
What are the key properties of 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)-N,N-bis(prop-2-enyl)acetamide?
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)-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 443.55 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 135961186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).