4-(2-azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene

C20H30N10O3 — CID 134974948

IUPAC4-(2-azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene
SMILESC#CCOCC1(C)COCc2cn(nn2)CCN(CCN=[N+]=[N-])CCn2cc(nn2)COC1
InChIInChI=1S/C20H30N10O3/c1-3-10-31-15-20(2)16-32-13-18-11-29(26-23-18)8-6-28(5-4-22-25-21)7-9-30-12-19(24-27-30)14-33-17-20/h1,11-12H,4-10,13-17H2,2H3
InChIKeyPRDKVPRDKAAKQU-UHFFFAOYSA-N
MW458.53 g/mol
LogP0.88
Rot. Bonds6

About 4-(2-azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene

4-(2-azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene (PubChem CID 134974948) has the molecular formula C20H30N10O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 4-(2-azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene.

Molecular Properties

Compound Name4-(2-azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene
PubChem CID134974948
Molecular FormulaC20H30N10O3
Molecular Weight458.53 g/mol
Exact Mass458.25
IUPAC Name4-(2-azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene
SMILESC#CCOCC1(C)COCc2cn(nn2)CCN(CCN=[N+]=[N-])CCn2cc(nn2)COC1
InChIInChI=1S/C20H30N10O3/c1-3-10-31-15-20(2)16-32-13-18-11-29(26-23-18)8-6-28(5-4-22-25-21)7-9-30-12-19(24-27-30)14-33-17-20/h1,11-12H,4-10,13-17H2,2H3
InChIKeyPRDKVPRDKAAKQU-UHFFFAOYSA-N
XLogP0.88
TPSA141.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-azido-N-(2-azidoethyl)-N-[2-[4-[[2-methyl-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]methyl]triazol-1-yl]ethyl]ethanamine
CID 102395322
4,7,10,18,21,24-Hexaoxa-1,13,14,15,27,28-hexazatricyclo[24.2.1.112,15]triaconta-12(30),13,26(29),27-tetraene
CID 134942436
11-Methyl-9,13,28-trioxa-1,4,5,6,16,17,18,23,24,25-decazapentacyclo[9.9.9.14,7.115,18.123,26]dotriaconta-5,7(32),15(31),16,24,26(30)-hexaene
CID 134975123
1-Methyl-4-[(1-methyltriazol-4-yl)methoxymethyl]triazole
CID 57661070
1-propan-2-yl-4-[(1-propan-2-yl-4H-triazol-1-ium-4-yl)methoxymethyl]triazole
CID 57689354
1-(2,2-Dimethylpropyl)-4-(methoxymethyl)triazole
CID 70660586
1-Propan-2-yl-4-[(1-propan-2-yltriazol-4-yl)methoxymethyl]triazole
CID 70907427
1-Propyl-4-[(3-propyltriazol-4-yl)methoxymethyl]triazole
CID 89638729
5,5-Bis[[4-(2-methoxyethoxymethyl)triazol-1-yl]methyl]-1,3-dioxan-2-one
CID 89982253
1-(2-Ethoxyethyl)-4-[[3-prop-2-ynoxy-2,2-bis(prop-2-ynoxymethyl)propoxy]methyl]triazole
CID 117847931
2-[[1-(2-Ethoxyethyl)triazol-4-yl]methoxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propan-1-ol
CID 117848247
2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]-N,N-bis[2-[[1-(2-butoxyethyl)triazol-4-yl]methoxy]ethyl]ethanamine
CID 130287628

Frequently Asked Questions

What is the IUPAC name of 4-(2-azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene?
The IUPAC name of 4-(2-azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene (CID 134974948) is 4-(2-azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene.
What is the SMILES notation for 4-(2-azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene?
The canonical SMILES for 4-(2-azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene is C#CCOCC1(C)COCc2cn(nn2)CCN(CCN=[N+]=[N-])CCn2cc(nn2)COC1.
What is the InChIKey of 4-(2-azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene?
The InChIKey is PRDKVPRDKAAKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N10O3/c1-3-10-31-15-20(2)16-32-13-18-11-29(26-23-18)8-6-28(5-4-22-25-21)7-9-30-12-19(24-27-30)14-33-17-20/h1,11-12H,4-10,13-17H2,2H3.
What are the key properties of 4-(2-azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene?
4-(2-azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene has a molecular weight of 458.53 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene is sourced from PubChem (CID 134974948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).