methyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate

C25H25N5O6 — CID 17324631

IUPACmethyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1CN1C(=O)C2(C(C#N)=C(N)OC3=C2C(=O)CCC3)c2ccccc21
InChIInChI=1S/C25H25N5O6/c1-35-20(32)11-17-23(33)28-9-10-29(17)13-30-16-6-3-2-5-14(16)25(24(30)34)15(12-26)22(27)36-19-8-4-7-18(31)21(19)25/h2-3,5-6,17H,4,7-11,13,27H2,1H3,(H,28,33)
InChIKeySFAVWTLRCOOZTI-UHFFFAOYSA-N
MW491.50 g/mol
LogP0.32
Rot. Bonds4

About methyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17324631) has the molecular formula C25H25N5O6 and a molecular weight of 491.50 g/mol. Its IUPAC name is methyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17324631
Molecular FormulaC25H25N5O6
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Namemethyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1CN1C(=O)C2(C(C#N)=C(N)OC3=C2C(=O)CCC3)c2ccccc21
InChIInChI=1S/C25H25N5O6/c1-35-20(32)11-17-23(33)28-9-10-29(17)13-30-16-6-3-2-5-14(16)25(24(30)34)15(12-26)22(27)36-19-8-4-7-18(31)21(19)25/h2-3,5-6,17H,4,7-11,13,27H2,1H3,(H,28,33)
InChIKeySFAVWTLRCOOZTI-UHFFFAOYSA-N
XLogP0.32
TPSA155.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate (CID 17324631) is methyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1CN1C(=O)C2(C(C#N)=C(N)OC3=C2C(=O)CCC3)c2ccccc21.
What is the InChIKey of methyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is SFAVWTLRCOOZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O6/c1-35-20(32)11-17-23(33)28-9-10-29(17)13-30-16-6-3-2-5-14(16)25(24(30)34)15(12-26)22(27)36-19-8-4-7-18(31)21(19)25/h2-3,5-6,17H,4,7-11,13,27H2,1H3,(H,28,33).
What are the key properties of methyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 491.50 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17324631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).