N-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide

C30H30ClN3O6 — CID 87997139

IUPACN-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cccc(Cc2c(C(NCCNC(=O)c3ccc4c(c3)OCO4)C(C)C)oc3nc(Cl)ccc3c2=O)c1
InChIInChI=1S/C30H30ClN3O6/c1-17(2)26(32-11-12-33-29(36)19-7-9-23-24(15-19)39-16-38-23)28-22(14-18-5-4-6-20(13-18)37-3)27(35)21-8-10-25(31)34-30(21)40-28/h4-10,13,15,17,26,32H,11-12,14,16H2,1-3H3,(H,33,36)
InChIKeyLGKIRMHONOQFAR-UHFFFAOYSA-N
MW564.04 g/mol
LogP4.89
Rot. Bonds10

About N-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 87997139) has the molecular formula C30H30ClN3O6 and a molecular weight of 564.04 g/mol. Its IUPAC name is N-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID87997139
Molecular FormulaC30H30ClN3O6
Molecular Weight564.04 g/mol
Exact Mass563.18
IUPAC NameN-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cccc(Cc2c(C(NCCNC(=O)c3ccc4c(c3)OCO4)C(C)C)oc3nc(Cl)ccc3c2=O)c1
InChIInChI=1S/C30H30ClN3O6/c1-17(2)26(32-11-12-33-29(36)19-7-9-23-24(15-19)39-16-38-23)28-22(14-18-5-4-6-20(13-18)37-3)27(35)21-8-10-25(31)34-30(21)40-28/h4-10,13,15,17,26,32H,11-12,14,16H2,1-3H3,(H,33,36)
InChIKeyLGKIRMHONOQFAR-UHFFFAOYSA-N
XLogP4.89
TPSA111.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.04
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl] N-(2-methylpropyl)carbamate
CID 91500258
N-[2-(3-methoxyphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113099800
2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-5-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one
CID 91451610
N-[3-(3-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 95172560
N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 110321850
N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113100241
N-[4-[2-(3-methoxyphenyl)ethylamino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112983594
6-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 109158969
N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111379399
N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767
N-[3-(4-methoxyphenyl)-2-phenylpropyl]-1,3-benzodioxole-5-carboxamide
CID 110288459
N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111379398

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide (CID 87997139) is N-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide is COc1cccc(Cc2c(C(NCCNC(=O)c3ccc4c(c3)OCO4)C(C)C)oc3nc(Cl)ccc3c2=O)c1.
What is the InChIKey of N-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LGKIRMHONOQFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O6/c1-17(2)26(32-11-12-33-29(36)19-7-9-23-24(15-19)39-16-38-23)28-22(14-18-5-4-6-20(13-18)37-3)27(35)21-8-10-25(31)34-30(21)40-28/h4-10,13,15,17,26,32H,11-12,14,16H2,1-3H3,(H,33,36).
What are the key properties of N-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 564.04 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 87997139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).