14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one

C30H45N3O3 — CID 4891042

IUPAC14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESCCCCCCCCCCCCCCCCn1cnc2c(oc3nc4c(cc32)COC(C)(C)C4)c1=O
InChIInChI=1S/C30H45N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-22-31-26-24-19-23-21-35-30(2,3)20-25(23)32-28(24)36-27(26)29(33)34/h19,22H,4-18,20-21H2,1-3H3
InChIKeySMWOMABHPTYYJI-UHFFFAOYSA-N
MW495.71 g/mol
LogP7.87
Rot. Bonds15

About 14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one

14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one (PubChem CID 4891042) has the molecular formula C30H45N3O3 and a molecular weight of 495.71 g/mol. Its IUPAC name is 14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
PubChem CID4891042
Molecular FormulaC30H45N3O3
Molecular Weight495.71 g/mol
Exact Mass495.35
IUPAC Name14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESCCCCCCCCCCCCCCCCn1cnc2c(oc3nc4c(cc32)COC(C)(C)C4)c1=O
InChIInChI=1S/C30H45N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-22-31-26-24-19-23-21-35-30(2,3)20-25(23)32-28(24)36-27(26)29(33)34/h19,22H,4-18,20-21H2,1-3H3
InChIKeySMWOMABHPTYYJI-UHFFFAOYSA-N
XLogP7.87
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one with MolForge

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Related Compounds

5,5-dimethyl-14-(2-phenylethyl)-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
CID 4886721
14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
CID 4891191
2-(5,5-dimethyl-15-oxo-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-14-yl)-N-(2-methoxyphenyl)propanamide
CID 4886535
14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 4689100
5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),13-pentaene-15-thione
CID 666925
14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
CID 4886956
14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
CID 4885691
4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 42535243
6-ethyl-13,13-dimethyl-5-(2-methylprop-2-enylsulfanyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
CID 907552
5-ethyl-5-methyl-14-prop-2-enyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 42655959
N-(3-methoxyphenyl)-2-(15-oxo-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-14-yl)acetamide
CID 4893770
4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione
CID 46726291

Frequently Asked Questions

What is the IUPAC name of 14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The IUPAC name of 14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one (CID 4891042) is 14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one.
What is the SMILES notation for 14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The canonical SMILES for 14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one is CCCCCCCCCCCCCCCCn1cnc2c(oc3nc4c(cc32)COC(C)(C)C4)c1=O.
What is the InChIKey of 14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The InChIKey is SMWOMABHPTYYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-22-31-26-24-19-23-21-35-30(2,3)20-25(23)32-28(24)36-27(26)29(33)34/h19,22H,4-18,20-21H2,1-3H3.
What are the key properties of 14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one has a molecular weight of 495.71 g/mol, XLogP of 7.87, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one is sourced from PubChem (CID 4891042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).