N-[3-(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)-2-hydroxypropyl]acetamide

C23H27N5O3 — CID 135961179

IUPACN-[3-(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)-2-hydroxypropyl]acetamide
SMILESCC(=O)NCC(O)CN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C23H27N5O3/c1-12(29)24-10-14(30)11-28-19-7-16-15-6-4-5-13-9-25-27-20(13)21(15)26-18(16)8-17(19)23(2,3)22(28)31/h7-9,14,26,30H,4-6,10-11H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyUUWBESWMCGPNAZ-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.17
Rot. Bonds4

About N-[3-(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)-2-hydroxypropyl]acetamide

N-[3-(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)-2-hydroxypropyl]acetamide (PubChem CID 135961179) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[3-(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)-2-hydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-(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)-2-hydroxypropyl]acetamide
PubChem CID135961179
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-[3-(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)-2-hydroxypropyl]acetamide
SMILESCC(=O)NCC(O)CN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C23H27N5O3/c1-12(29)24-10-14(30)11-28-19-7-16-15-6-4-5-13-9-25-27-20(13)21(15)26-18(16)8-17(19)23(2,3)22(28)31/h7-9,14,26,30H,4-6,10-11H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyUUWBESWMCGPNAZ-UHFFFAOYSA-N
XLogP2.17
TPSA114.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(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)-2-hydroxypropyl]acetamide with MolForge

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Related Compounds

Aki-001
CID 135564980
7,7,16-Trimethyl-5,11,14,15-tetraazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
CID 135929100
N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 156291609
(2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 166634624
N-(2-methoxyethyl)-2-(4-phenyl-1H-pyrazol-5-yl)-1H-indole-6-carboxamide
CID 136016374
3-[(3-hydroxypropylamino)methyl]-N-methyl-N-(2-methylpropyl)-2-(4-phenyl-1H-pyrazol-5-yl)-1H-indole-6-carboxamide
CID 136016419
(2R)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 166627751
5-[3,5-Bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-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 89377927
7,7-Dimethyl-5-(2,2,2-trifluoroethyl)-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 135961200
7,7-Dimethyl-5-propan-2-yl-16-(trifluoromethyl)-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 135961207
(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-5-yl)-(4-fluorophenyl)methanone
CID 135961238
7,7-Difluoro-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 135961340

Frequently Asked Questions

What is the IUPAC name of N-[3-(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)-2-hydroxypropyl]acetamide?
The IUPAC name of N-[3-(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)-2-hydroxypropyl]acetamide (CID 135961179) is N-[3-(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)-2-hydroxypropyl]acetamide.
What is the SMILES notation for N-[3-(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)-2-hydroxypropyl]acetamide?
The canonical SMILES for N-[3-(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)-2-hydroxypropyl]acetamide is CC(=O)NCC(O)CN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.
What is the InChIKey of N-[3-(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)-2-hydroxypropyl]acetamide?
The InChIKey is UUWBESWMCGPNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-12(29)24-10-14(30)11-28-19-7-16-15-6-4-5-13-9-25-27-20(13)21(15)26-18(16)8-17(19)23(2,3)22(28)31/h7-9,14,26,30H,4-6,10-11H2,1-3H3,(H,24,29)(H,25,27).
What are the key properties of N-[3-(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)-2-hydroxypropyl]acetamide?
N-[3-(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)-2-hydroxypropyl]acetamide has a molecular weight of 421.50 g/mol, XLogP of 2.17, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(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)-2-hydroxypropyl]acetamide is sourced from PubChem (CID 135961179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).