[7-(diethylamino)-2-oxochromen-4-yl]methyl N-[4-amino-5-[[4-[3-[[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-2-yl]carbamate

C45H62ClN7O11 — CID 129012686

IUPAC[7-(diethylamino)-2-oxochromen-4-yl]methyl N-[4-amino-5-[[4-[3-[[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-2-yl]carbamate
SMILESCCN(CC)c1ccc2c(COC(=O)Nc3ncc(Cc4cc(OC)c(OCCCNC(=O)CCC(=O)NCCOCCOCCCCCCCl)c(OC)c4)c(N)n3)cc(=O)oc2c1
InChIInChI=1S/C45H62ClN7O11/c1-5-53(6-2)34-12-13-35-33(27-41(56)64-36(35)28-34)30-63-45(57)52-44-50-29-32(43(47)51-44)24-31-25-37(58-3)42(38(26-31)59-4)62-20-11-17-48-39(54)14-15-40(55)49-18-21-61-23-22-60-19-10-8-7-9-16-46/h12-13,25-29H,5-11,14-24,30H2,1-4H3,(H,48,54)(H,49,55)(H3,47,50,51,52,57)
InChIKeyVQMHJXSEKFTQTQ-UHFFFAOYSA-N
MW912.48 g/mol
LogP5.98
Rot. Bonds30

About [7-(diethylamino)-2-oxochromen-4-yl]methyl N-[4-amino-5-[[4-[3-[[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-2-yl]carbamate

[7-(diethylamino)-2-oxochromen-4-yl]methyl N-[4-amino-5-[[4-[3-[[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-2-yl]carbamate (PubChem CID 129012686) has the molecular formula C45H62ClN7O11 and a molecular weight of 912.48 g/mol. Its IUPAC name is [7-(diethylamino)-2-oxochromen-4-yl]methyl N-[4-amino-5-[[4-[3-[[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Name[7-(diethylamino)-2-oxochromen-4-yl]methyl N-[4-amino-5-[[4-[3-[[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-2-yl]carbamate
PubChem CID129012686
Molecular FormulaC45H62ClN7O11
Molecular Weight912.48 g/mol
Exact Mass911.42
IUPAC Name[7-(diethylamino)-2-oxochromen-4-yl]methyl N-[4-amino-5-[[4-[3-[[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-2-yl]carbamate
SMILESCCN(CC)c1ccc2c(COC(=O)Nc3ncc(Cc4cc(OC)c(OCCCNC(=O)CCC(=O)NCCOCCOCCCCCCCl)c(OC)c4)c(N)n3)cc(=O)oc2c1
InChIInChI=1S/C45H62ClN7O11/c1-5-53(6-2)34-12-13-35-33(27-41(56)64-36(35)28-34)30-63-45(57)52-44-50-29-32(43(47)51-44)24-31-25-37(58-3)42(38(26-31)59-4)62-20-11-17-48-39(54)14-15-40(55)49-18-21-61-23-22-60-19-10-8-7-9-16-46/h12-13,25-29H,5-11,14-24,30H2,1-4H3,(H,48,54)(H,49,55)(H3,47,50,51,52,57)
InChIKeyVQMHJXSEKFTQTQ-UHFFFAOYSA-N
XLogP5.98
TPSA227.93 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.48
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(diethylamino)-2-oxochromen-4-yl]methyl N-[4-amino-5-[[4-[3-[[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-2-yl]carbamate?
The IUPAC name of [7-(diethylamino)-2-oxochromen-4-yl]methyl N-[4-amino-5-[[4-[3-[[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-2-yl]carbamate (CID 129012686) is [7-(diethylamino)-2-oxochromen-4-yl]methyl N-[4-amino-5-[[4-[3-[[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-2-yl]carbamate.
What is the SMILES notation for [7-(diethylamino)-2-oxochromen-4-yl]methyl N-[4-amino-5-[[4-[3-[[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-2-yl]carbamate?
The canonical SMILES for [7-(diethylamino)-2-oxochromen-4-yl]methyl N-[4-amino-5-[[4-[3-[[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-2-yl]carbamate is CCN(CC)c1ccc2c(COC(=O)Nc3ncc(Cc4cc(OC)c(OCCCNC(=O)CCC(=O)NCCOCCOCCCCCCCl)c(OC)c4)c(N)n3)cc(=O)oc2c1.
What is the InChIKey of [7-(diethylamino)-2-oxochromen-4-yl]methyl N-[4-amino-5-[[4-[3-[[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-2-yl]carbamate?
The InChIKey is VQMHJXSEKFTQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62ClN7O11/c1-5-53(6-2)34-12-13-35-33(27-41(56)64-36(35)28-34)30-63-45(57)52-44-50-29-32(43(47)51-44)24-31-25-37(58-3)42(38(26-31)59-4)62-20-11-17-48-39(54)14-15-40(55)49-18-21-61-23-22-60-19-10-8-7-9-16-46/h12-13,25-29H,5-11,14-24,30H2,1-4H3,(H,48,54)(H,49,55)(H3,47,50,51,52,57).
What are the key properties of [7-(diethylamino)-2-oxochromen-4-yl]methyl N-[4-amino-5-[[4-[3-[[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-2-yl]carbamate?
[7-(diethylamino)-2-oxochromen-4-yl]methyl N-[4-amino-5-[[4-[3-[[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-2-yl]carbamate has a molecular weight of 912.48 g/mol, XLogP of 5.98, 30 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(diethylamino)-2-oxochromen-4-yl]methyl N-[4-amino-5-[[4-[3-[[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 129012686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).