ethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate

C24H29N7O3 — CID 58723408

IUPACethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(N3CCN(c4cccc5[nH]ccc45)CC3)c2N=O)CC1
InChIInChI=1S/C24H29N7O3/c1-2-34-24(32)17-7-10-30(11-8-17)22-21(28-33)23(27-16-26-22)31-14-12-29(13-15-31)20-5-3-4-19-18(20)6-9-25-19/h3-6,9,16-17,25H,2,7-8,10-15H2,1H3
InChIKeySMYDYCQYDONIOX-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.46
Rot. Bonds6

About ethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 58723408) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is ethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID58723408
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Nameethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(N3CCN(c4cccc5[nH]ccc45)CC3)c2N=O)CC1
InChIInChI=1S/C24H29N7O3/c1-2-34-24(32)17-7-10-30(11-8-17)22-21(28-33)23(27-16-26-22)31-14-12-29(13-15-31)20-5-3-4-19-18(20)6-9-25-19/h3-6,9,16-17,25H,2,7-8,10-15H2,1H3
InChIKeySMYDYCQYDONIOX-UHFFFAOYSA-N
XLogP3.46
TPSA107.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate (CID 58723408) is ethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(N3CCN(c4cccc5[nH]ccc45)CC3)c2N=O)CC1.
What is the InChIKey of ethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is SMYDYCQYDONIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-2-34-24(32)17-7-10-30(11-8-17)22-21(28-33)23(27-16-26-22)31-14-12-29(13-15-31)20-5-3-4-19-18(20)6-9-25-19/h3-6,9,16-17,25H,2,7-8,10-15H2,1H3.
What are the key properties of ethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 58723408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).