2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate

C27H28N2O6 — CID 162953122

IUPAC2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C)(C)C1(Cc2cc(N)ncc2CC=O)Cc2cc3ccc(=O)oc3cc2O1
InChIInChI=1S/C27H28N2O6/c1-5-16(2)25(32)35-26(3,4)27(13-19-11-23(28)29-15-18(19)8-9-30)14-20-10-17-6-7-24(31)33-21(17)12-22(20)34-27/h5-7,9-12,15H,8,13-14H2,1-4H3,(H2,28,29)
InChIKeyDWHHKRJFFJHFGD-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.72
Rot. Bonds7

About 2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate

2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate (PubChem CID 162953122) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate.

Molecular Properties

Compound Name2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate
PubChem CID162953122
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C)(C)C1(Cc2cc(N)ncc2CC=O)Cc2cc3ccc(=O)oc3cc2O1
InChIInChI=1S/C27H28N2O6/c1-5-16(2)25(32)35-26(3,4)27(13-19-11-23(28)29-15-18(19)8-9-30)14-20-10-17-6-7-24(31)33-21(17)12-22(20)34-27/h5-7,9-12,15H,8,13-14H2,1-4H3,(H2,28,29)
InChIKeyDWHHKRJFFJHFGD-UHFFFAOYSA-N
XLogP3.72
TPSA121.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate?
The IUPAC name of 2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate (CID 162953122) is 2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate.
What is the SMILES notation for 2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate?
The canonical SMILES for 2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate is CC=C(C)C(=O)OC(C)(C)C1(Cc2cc(N)ncc2CC=O)Cc2cc3ccc(=O)oc3cc2O1.
What is the InChIKey of 2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate?
The InChIKey is DWHHKRJFFJHFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-5-16(2)25(32)35-26(3,4)27(13-19-11-23(28)29-15-18(19)8-9-30)14-20-10-17-6-7-24(31)33-21(17)12-22(20)34-27/h5-7,9-12,15H,8,13-14H2,1-4H3,(H2,28,29).
What are the key properties of 2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate?
2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate has a molecular weight of 476.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate is sourced from PubChem (CID 162953122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).