[17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate

C24H25NO5S — CID 68893215

IUPAC[17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cc2c(s1)-c1cc(OCCCN(C)C)ccc1Oc1ccccc1-2
InChIInChI=1S/C24H25NO5S/c1-4-27-24(26)30-22-15-18-17-8-5-6-9-20(17)29-21-11-10-16(14-19(21)23(18)31-22)28-13-7-12-25(2)3/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3
InChIKeyHRPRZZUADNKUDP-UHFFFAOYSA-N
MW439.53 g/mol
LogP6.05
Rot. Bonds7

About [17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate

[17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate (PubChem CID 68893215) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is [17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate
PubChem CID68893215
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name[17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cc2c(s1)-c1cc(OCCCN(C)C)ccc1Oc1ccccc1-2
InChIInChI=1S/C24H25NO5S/c1-4-27-24(26)30-22-15-18-17-8-5-6-9-20(17)29-21-11-10-16(14-19(21)23(18)31-22)28-13-7-12-25(2)3/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3
InChIKeyHRPRZZUADNKUDP-UHFFFAOYSA-N
XLogP6.05
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate with MolForge

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Related Compounds

N,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine
CID 141097044
ethyl 2-amino-5-[3-(dimethylamino)propoxy]benzoate
CID 61307433
3-(3-butoxyphenoxy)-N,N-dimethylpropan-1-amine
CID 2993413
ethyl 2-amino-5-[2-(dimethylamino)ethoxy]benzoate
CID 61306548
3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride
CID 53347168
N,N-dimethyl-2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethanamine
CID 10287610
3-[(17-chloro-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine
CID 11740702
N-[3-[3-(dimethylamino)propoxy]phenyl]acetamide
CID 71811695
2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid
CID 67228912
3-(dimethylamino)propyl 9H-xanthene-9-carboxylate
CID 661681
2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid
CID 114525459
N,N-dimethyl-3-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine
CID 22478326

Frequently Asked Questions

What is the IUPAC name of [17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate?
The IUPAC name of [17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate (CID 68893215) is [17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate.
What is the SMILES notation for [17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate?
The canonical SMILES for [17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate is CCOC(=O)Oc1cc2c(s1)-c1cc(OCCCN(C)C)ccc1Oc1ccccc1-2.
What is the InChIKey of [17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate?
The InChIKey is HRPRZZUADNKUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-4-27-24(26)30-22-15-18-17-8-5-6-9-20(17)29-21-11-10-16(14-19(21)23(18)31-22)28-13-7-12-25(2)3/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3.
What are the key properties of [17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate?
[17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate has a molecular weight of 439.53 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate is sourced from PubChem (CID 68893215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).