N-[3-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,13-dimethyl-12,14-dioxo-1-oxa-6-azacyclotetradec-4-yl]formamide

C28H42N6O5 — CID 167096780

IUPACN-[3-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,13-dimethyl-12,14-dioxo-1-oxa-6-azacyclotetradec-4-yl]formamide
SMILESCOC1CCNC(C)C(NC=O)C(CCCCn2cc(-c3cccc(N)c3)nn2)COC(=O)C(C)C(=O)CC1
InChIInChI=1S/C28H42N6O5/c1-19-26(36)11-10-24(38-3)12-13-30-20(2)27(31-18-35)22(17-39-28(19)37)7-4-5-14-34-16-25(32-33-34)21-8-6-9-23(29)15-21/h6,8-9,15-16,18-20,22,24,27,30H,4-5,7,10-14,17,29H2,1-3H3,(H,31,35)
InChIKeyMAFKOHUAPVMSSP-UHFFFAOYSA-N
MW542.68 g/mol
LogP2.35
Rot. Bonds9

About N-[3-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,13-dimethyl-12,14-dioxo-1-oxa-6-azacyclotetradec-4-yl]formamide

N-[3-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,13-dimethyl-12,14-dioxo-1-oxa-6-azacyclotetradec-4-yl]formamide (PubChem CID 167096780) has the molecular formula C28H42N6O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[3-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,13-dimethyl-12,14-dioxo-1-oxa-6-azacyclotetradec-4-yl]formamide.

Molecular Properties

Compound NameN-[3-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,13-dimethyl-12,14-dioxo-1-oxa-6-azacyclotetradec-4-yl]formamide
PubChem CID167096780
Molecular FormulaC28H42N6O5
Molecular Weight542.68 g/mol
Exact Mass542.32
IUPAC NameN-[3-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,13-dimethyl-12,14-dioxo-1-oxa-6-azacyclotetradec-4-yl]formamide
SMILESCOC1CCNC(C)C(NC=O)C(CCCCn2cc(-c3cccc(N)c3)nn2)COC(=O)C(C)C(=O)CC1
InChIInChI=1S/C28H42N6O5/c1-19-26(36)11-10-24(38-3)12-13-30-20(2)27(31-18-35)22(17-39-28(19)37)7-4-5-14-34-16-25(32-33-34)21-8-6-9-23(29)15-21/h6,8-9,15-16,18-20,22,24,27,30H,4-5,7,10-14,17,29H2,1-3H3,(H,31,35)
InChIKeyMAFKOHUAPVMSSP-UHFFFAOYSA-N
XLogP2.35
TPSA150.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetic acid
CID 134546198
tert-butyl 2-[2-[(1S,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-2,5,11-trimethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-14-yl]ethylamino]acetate
CID 134546341
N-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide
CID 167096775
(1R,2R,5R,9S,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-1-chloro-2-ethyl-9-methoxy-5,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 155349231
3-[1-(4-aminobutyl)triazol-4-yl]aniline
CID 90433916
3-(1-butyltriazol-4-yl)aniline
CID 123699431
CID 140848049
CID 140848049
2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid
CID 118954104
CID 140848087
CID 140848087
CID 140847921
CID 140847921
3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline
CID 177458365
3-[1-(3-phenylpropyl)triazol-4-yl]aniline
CID 141429766

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,13-dimethyl-12,14-dioxo-1-oxa-6-azacyclotetradec-4-yl]formamide?
The IUPAC name of N-[3-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,13-dimethyl-12,14-dioxo-1-oxa-6-azacyclotetradec-4-yl]formamide (CID 167096780) is N-[3-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,13-dimethyl-12,14-dioxo-1-oxa-6-azacyclotetradec-4-yl]formamide.
What is the SMILES notation for N-[3-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,13-dimethyl-12,14-dioxo-1-oxa-6-azacyclotetradec-4-yl]formamide?
The canonical SMILES for N-[3-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,13-dimethyl-12,14-dioxo-1-oxa-6-azacyclotetradec-4-yl]formamide is COC1CCNC(C)C(NC=O)C(CCCCn2cc(-c3cccc(N)c3)nn2)COC(=O)C(C)C(=O)CC1.
What is the InChIKey of N-[3-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,13-dimethyl-12,14-dioxo-1-oxa-6-azacyclotetradec-4-yl]formamide?
The InChIKey is MAFKOHUAPVMSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O5/c1-19-26(36)11-10-24(38-3)12-13-30-20(2)27(31-18-35)22(17-39-28(19)37)7-4-5-14-34-16-25(32-33-34)21-8-6-9-23(29)15-21/h6,8-9,15-16,18-20,22,24,27,30H,4-5,7,10-14,17,29H2,1-3H3,(H,31,35).
What are the key properties of N-[3-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,13-dimethyl-12,14-dioxo-1-oxa-6-azacyclotetradec-4-yl]formamide?
N-[3-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,13-dimethyl-12,14-dioxo-1-oxa-6-azacyclotetradec-4-yl]formamide has a molecular weight of 542.68 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,13-dimethyl-12,14-dioxo-1-oxa-6-azacyclotetradec-4-yl]formamide is sourced from PubChem (CID 167096780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).