[7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate

C40H44N4O7 — CID 91490474

IUPAC[7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate
SMILESCNC(=O)OC1=C2CC3CC4C(N(C)C)c5onc(OCc6ccccc6)c5C(=O)C4(C)C(=O)C3C(=O)C2=C(C)C2C=C(CN3CCC3)C=CC12
InChIInChI=1S/C40H44N4O7/c1-21-26-16-23(19-44-14-9-15-44)12-13-25(26)34(50-39(48)41-3)27-17-24-18-28-32(43(4)5)35-31(38(42-51-35)49-20-22-10-7-6-8-11-22)37(47)40(28,2)36(46)30(24)33(45)29(21)27/h6-8,10-13,16,24-26,28,30,32H,9,14-15,17-20H2,1-5H3,(H,41,48)
InChIKeyRHCNJZLHXDRYBZ-UHFFFAOYSA-N
MW692.81 g/mol
LogP5.23
Rot. Bonds7

About [7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate

[7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate (PubChem CID 91490474) has the molecular formula C40H44N4O7 and a molecular weight of 692.81 g/mol. Its IUPAC name is [7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate.

Molecular Properties

Compound Name[7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate
PubChem CID91490474
Molecular FormulaC40H44N4O7
Molecular Weight692.81 g/mol
Exact Mass692.32
IUPAC Name[7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate
SMILESCNC(=O)OC1=C2CC3CC4C(N(C)C)c5onc(OCc6ccccc6)c5C(=O)C4(C)C(=O)C3C(=O)C2=C(C)C2C=C(CN3CCC3)C=CC12
InChIInChI=1S/C40H44N4O7/c1-21-26-16-23(19-44-14-9-15-44)12-13-25(26)34(50-39(48)41-3)27-17-24-18-28-32(43(4)5)35-31(38(42-51-35)49-20-22-10-7-6-8-11-22)37(47)40(28,2)36(46)30(24)33(45)29(21)27/h6-8,10-13,16,24-26,28,30,32H,9,14-15,17-20H2,1-5H3,(H,41,48)
InChIKeyRHCNJZLHXDRYBZ-UHFFFAOYSA-N
XLogP5.23
TPSA131.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.81
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate?
The IUPAC name of [7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate (CID 91490474) is [7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate.
What is the SMILES notation for [7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate?
The canonical SMILES for [7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate is CNC(=O)OC1=C2CC3CC4C(N(C)C)c5onc(OCc6ccccc6)c5C(=O)C4(C)C(=O)C3C(=O)C2=C(C)C2C=C(CN3CCC3)C=CC12.
What is the InChIKey of [7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate?
The InChIKey is RHCNJZLHXDRYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O7/c1-21-26-16-23(19-44-14-9-15-44)12-13-25(26)34(50-39(48)41-3)27-17-24-18-28-32(43(4)5)35-31(38(42-51-35)49-20-22-10-7-6-8-11-22)37(47)40(28,2)36(46)30(24)33(45)29(21)27/h6-8,10-13,16,24-26,28,30,32H,9,14-15,17-20H2,1-5H3,(H,41,48).
What are the key properties of [7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate?
[7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate has a molecular weight of 692.81 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(azetidin-1-ylmethyl)-17-(dimethylamino)-4,24-dimethyl-2,23,25-trioxo-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,6,8,11,18(22),20-hexaen-11-yl] N-methylcarbamate is sourced from PubChem (CID 91490474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).