2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate

C29H43N5O4 — CID 86303629

IUPAC2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
SMILESCC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC(=O)NCCN(C)C)ccc5n4C(=O)OCCN(C)C)CCN(C2)C13
InChIInChI=1S/C29H43N5O4/c1-6-20-15-19-16-24-26(20)33(18-19)11-9-22-23-17-21(38-28(35)30-10-12-31(2)3)7-8-25(23)34(27(22)24)29(36)37-14-13-32(4)5/h7-8,17,19-20,24,26H,6,9-16,18H2,1-5H3,(H,30,35)/t19-,20-,24+,26?/m0/s1
InChIKeyCPRAMVRVKPDTPF-NFIZVZNRSA-N
MW525.69 g/mol
LogP3.60
Rot. Bonds8

About 2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate

2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (PubChem CID 86303629) has the molecular formula C29H43N5O4 and a molecular weight of 525.69 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
PubChem CID86303629
Molecular FormulaC29H43N5O4
Molecular Weight525.69 g/mol
Exact Mass525.33
IUPAC Name2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
SMILESCC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC(=O)NCCN(C)C)ccc5n4C(=O)OCCN(C)C)CCN(C2)C13
InChIInChI=1S/C29H43N5O4/c1-6-20-15-19-16-24-26(20)33(18-19)11-9-22-23-17-21(38-28(35)30-10-12-31(2)3)7-8-25(23)34(27(22)24)29(36)37-14-13-32(4)5/h7-8,17,19-20,24,26H,6,9-16,18H2,1-5H3,(H,30,35)/t19-,20-,24+,26?/m0/s1
InChIKeyCPRAMVRVKPDTPF-NFIZVZNRSA-N
XLogP3.60
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.69
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (CID 86303629) is 2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(OC(=O)NCCN(C)C)ccc5n4C(=O)OCCN(C)C)CCN(C2)C13.
What is the InChIKey of 2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The InChIKey is CPRAMVRVKPDTPF-NFIZVZNRSA-N. The full InChI is InChI=1S/C29H43N5O4/c1-6-20-15-19-16-24-26(20)33(18-19)11-9-22-23-17-21(38-28(35)30-10-12-31(2)3)7-8-25(23)34(27(22)24)29(36)37-14-13-32(4)5/h7-8,17,19-20,24,26H,6,9-16,18H2,1-5H3,(H,30,35)/t19-,20-,24+,26?/m0/s1.
What are the key properties of 2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate has a molecular weight of 525.69 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl (1R,15S,17S)-7-[2-(dimethylamino)ethylcarbamoyloxy]-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is sourced from PubChem (CID 86303629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).