N-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide

C21H26N6O3 — CID 76813304

IUPACN-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide
SMILESNc1nc2ccccc2c2c1nc1n2C(CCCNC(=O)N2CCOCC2)COC1
InChIInChI=1S/C21H26N6O3/c22-20-18-19(15-5-1-2-6-16(15)24-20)27-14(12-30-13-17(27)25-18)4-3-7-23-21(28)26-8-10-29-11-9-26/h1-2,5-6,14H,3-4,7-13H2,(H2,22,24)(H,23,28)
InChIKeyAOYIHHGSAYUJPI-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.06
Rot. Bonds4

About N-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide

N-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide (PubChem CID 76813304) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide
PubChem CID76813304
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC NameN-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide
SMILESNc1nc2ccccc2c2c1nc1n2C(CCCNC(=O)N2CCOCC2)COC1
InChIInChI=1S/C21H26N6O3/c22-20-18-19(15-5-1-2-6-16(15)24-20)27-14(12-30-13-17(27)25-18)4-3-7-23-21(28)26-8-10-29-11-9-26/h1-2,5-6,14H,3-4,7-13H2,(H2,22,24)(H,23,28)
InChIKeyAOYIHHGSAYUJPI-UHFFFAOYSA-N
XLogP2.06
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide with MolForge

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Related Compounds

tert-butyl N-[[(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methyl]carbamate
CID 86619532
N-[3-[4-amino-2-(2-hydroxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]morpholine-4-carboxamide
CID 11856661
(1R)-1-[(16R)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]ethanol
CID 58406179
N-[3-[(16S)-9-amino-14-methylsulfonyl-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]propyl]methanesulfonamide
CID 11641010
2-fluoropropane;16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine
CID 143258780
ethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine
CID 90711913
N-[2-(4-amino-1,2-dimethylimidazo[4,5-c]quinolin-7-yl)oxyethyl]morpholine-4-carboxamide
CID 143227996
4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-1-morpholin-4-ylbutan-1-one
CID 57447015
2-[(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-5-yl)oxy]-1-morpholin-4-ylethanone
CID 11574514
9-amino-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaene-14-carboxylic acid
CID 66958498
N-[3-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)propyl]butanamide
CID 23512673
N-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-2-methylpropanamide
CID 23512692

Frequently Asked Questions

What is the IUPAC name of N-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide?
The IUPAC name of N-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide (CID 76813304) is N-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide is Nc1nc2ccccc2c2c1nc1n2C(CCCNC(=O)N2CCOCC2)COC1.
What is the InChIKey of N-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide?
The InChIKey is AOYIHHGSAYUJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c22-20-18-19(15-5-1-2-6-16(15)24-20)27-14(12-30-13-17(27)25-18)4-3-7-23-21(28)26-8-10-29-11-9-26/h1-2,5-6,14H,3-4,7-13H2,(H2,22,24)(H,23,28).
What are the key properties of N-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide?
N-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl)propyl]morpholine-4-carboxamide is sourced from PubChem (CID 76813304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).