ethoxy-[3-(hydroxymethyl)-8-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaen-13-yl]methanol

C33H38N4O4 — CID 167040479

IUPACethoxy-[3-(hydroxymethyl)-8-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaen-13-yl]methanol
SMILESCCOC(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCN(C)Cc1[nH]nc(CO)c1-3
InChIInChI=1S/C33H38N4O4/c1-3-40-33(39)32-25(15-8-19-41-29-16-6-11-22-10-4-5-12-23(22)29)24-13-7-14-26-30-27(34-35-28(30)21-38)20-36(2)17-9-18-37(32)31(24)26/h4-7,10-14,16,33,38-39H,3,8-9,15,17-21H2,1-2H3,(H,34,35)
InChIKeyQZSKJWLOPBMPTI-UHFFFAOYSA-N
MW554.69 g/mol
LogP5.55
Rot. Bonds9

About ethoxy-[3-(hydroxymethyl)-8-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaen-13-yl]methanol

ethoxy-[3-(hydroxymethyl)-8-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaen-13-yl]methanol (PubChem CID 167040479) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is ethoxy-[3-(hydroxymethyl)-8-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaen-13-yl]methanol.

Molecular Properties

Compound Nameethoxy-[3-(hydroxymethyl)-8-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaen-13-yl]methanol
PubChem CID167040479
Molecular FormulaC33H38N4O4
Molecular Weight554.69 g/mol
Exact Mass554.29
IUPAC Nameethoxy-[3-(hydroxymethyl)-8-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaen-13-yl]methanol
SMILESCCOC(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCN(C)Cc1[nH]nc(CO)c1-3
InChIInChI=1S/C33H38N4O4/c1-3-40-33(39)32-25(15-8-19-41-29-16-6-11-22-10-4-5-12-23(22)29)24-13-7-14-26-30-27(34-35-28(30)21-38)20-36(2)17-9-18-37(32)31(24)26/h4-7,10-14,16,33,38-39H,3,8-9,15,17-21H2,1-2H3,(H,34,35)
InChIKeyQZSKJWLOPBMPTI-UHFFFAOYSA-N
XLogP5.55
TPSA95.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxy-[3-(hydroxymethyl)-8-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaen-13-yl]methanol?
The IUPAC name of ethoxy-[3-(hydroxymethyl)-8-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaen-13-yl]methanol (CID 167040479) is ethoxy-[3-(hydroxymethyl)-8-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaen-13-yl]methanol.
What is the SMILES notation for ethoxy-[3-(hydroxymethyl)-8-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaen-13-yl]methanol?
The canonical SMILES for ethoxy-[3-(hydroxymethyl)-8-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaen-13-yl]methanol is CCOC(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCN(C)Cc1[nH]nc(CO)c1-3.
What is the InChIKey of ethoxy-[3-(hydroxymethyl)-8-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaen-13-yl]methanol?
The InChIKey is QZSKJWLOPBMPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-3-40-33(39)32-25(15-8-19-41-29-16-6-11-22-10-4-5-12-23(22)29)24-13-7-14-26-30-27(34-35-28(30)21-38)20-36(2)17-9-18-37(32)31(24)26/h4-7,10-14,16,33,38-39H,3,8-9,15,17-21H2,1-2H3,(H,34,35).
What are the key properties of ethoxy-[3-(hydroxymethyl)-8-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaen-13-yl]methanol?
ethoxy-[3-(hydroxymethyl)-8-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaen-13-yl]methanol has a molecular weight of 554.69 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[3-(hydroxymethyl)-8-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaen-13-yl]methanol is sourced from PubChem (CID 167040479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).