N-[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C21H28N6O4 — CID 23349541

IUPACN-[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(=O)oc2cc(NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3)ccc12
InChIInChI=1S/C21H28N6O4/c1-12-10-18(28)31-17-11-13(6-7-14(12)17)26-20(30)16(5-3-9-25-21(22)23)27-19(29)15-4-2-8-24-15/h6-7,10-11,15-16,24H,2-5,8-9H2,1H3,(H,26,30)(H,27,29)(H4,22,23,25)
InChIKeyYZJVBUAIFJVLAS-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.33
Rot. Bonds8

About N-[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

N-[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 23349541) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID23349541
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC NameN-[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(=O)oc2cc(NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3)ccc12
InChIInChI=1S/C21H28N6O4/c1-12-10-18(28)31-17-11-13(6-7-14(12)17)26-20(30)16(5-3-9-25-21(22)23)27-19(29)15-4-2-8-24-15/h6-7,10-11,15-16,24H,2-5,8-9H2,1H3,(H,26,30)(H,27,29)(H4,22,23,25)
InChIKeyYZJVBUAIFJVLAS-UHFFFAOYSA-N
XLogP0.33
TPSA164.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 23349541) is N-[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is Cc1cc(=O)oc2cc(NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3)ccc12.
What is the InChIKey of N-[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is YZJVBUAIFJVLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-12-10-18(28)31-17-11-13(6-7-14(12)17)26-20(30)16(5-3-9-25-21(22)23)27-19(29)15-4-2-8-24-15/h6-7,10-11,15-16,24H,2-5,8-9H2,1H3,(H,26,30)(H,27,29)(H4,22,23,25).
What are the key properties of N-[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
N-[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 0.33, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23349541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).