[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate

C25H36N4O3 — CID 90248598

IUPAC[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate
SMILESCOCCC1CC2CC3c4[nH]c5ccc(OC(=O)NCCN(C)C)cc5c4CCN(C2)C13
InChIInChI=1S/C25H36N4O3/c1-28(2)10-8-26-25(30)32-18-4-5-22-20(14-18)19-6-9-29-15-16-12-17(7-11-31-3)24(29)21(13-16)23(19)27-22/h4-5,14,16-17,21,24,27H,6-13,15H2,1-3H3,(H,26,30)
InChIKeyGJTNJWLHXPNULA-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.20
Rot. Bonds7

About [17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate

[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 90248598) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is [17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

Compound Name[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate
PubChem CID90248598
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate
SMILESCOCCC1CC2CC3c4[nH]c5ccc(OC(=O)NCCN(C)C)cc5c4CCN(C2)C13
InChIInChI=1S/C25H36N4O3/c1-28(2)10-8-26-25(30)32-18-4-5-22-20(14-18)19-6-9-29-15-16-12-17(7-11-31-3)24(29)21(13-16)23(19)27-22/h4-5,14,16-17,21,24,27H,6-13,15H2,1-3H3,(H,26,30)
InChIKeyGJTNJWLHXPNULA-UHFFFAOYSA-N
XLogP3.20
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate?
The IUPAC name of [17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate (CID 90248598) is [17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate.
What is the SMILES notation for [17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate?
The canonical SMILES for [17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate is COCCC1CC2CC3c4[nH]c5ccc(OC(=O)NCCN(C)C)cc5c4CCN(C2)C13.
What is the InChIKey of [17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate?
The InChIKey is GJTNJWLHXPNULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-28(2)10-8-26-25(30)32-18-4-5-22-20(14-18)19-6-9-29-15-16-12-17(7-11-31-3)24(29)21(13-16)23(19)27-22/h4-5,14,16-17,21,24,27H,6-13,15H2,1-3H3,(H,26,30).
What are the key properties of [17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate?
[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 440.59 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 90248598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).