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

C27H34ClN3O5 — CID 90945813

IUPAC2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl N-(2-methylpropyl)carbamate
SMILESCOc1cccc(Cc2c(C(NCCOC(=O)NCC(C)C)C(C)C)oc3nc(Cl)ccc3c2=O)c1
InChIInChI=1S/C27H34ClN3O5/c1-16(2)15-30-27(33)35-12-11-29-23(17(3)4)25-21(14-18-7-6-8-19(13-18)34-5)24(32)20-9-10-22(28)31-26(20)36-25/h6-10,13,16-17,23,29H,11-12,14-15H2,1-5H3,(H,30,33)
InChIKeyPFUFJCARSMYOND-UHFFFAOYSA-N
MW516.04 g/mol
LogP5.11
Rot. Bonds11

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

2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl N-(2-methylpropyl)carbamate (PubChem CID 90945813) has the molecular formula C27H34ClN3O5 and a molecular weight of 516.04 g/mol. Its IUPAC name is 2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Name2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl N-(2-methylpropyl)carbamate
PubChem CID90945813
Molecular FormulaC27H34ClN3O5
Molecular Weight516.04 g/mol
Exact Mass515.22
IUPAC Name2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl N-(2-methylpropyl)carbamate
SMILESCOc1cccc(Cc2c(C(NCCOC(=O)NCC(C)C)C(C)C)oc3nc(Cl)ccc3c2=O)c1
InChIInChI=1S/C27H34ClN3O5/c1-16(2)15-30-27(33)35-12-11-29-23(17(3)4)25-21(14-18-7-6-8-19(13-18)34-5)24(32)20-9-10-22(28)31-26(20)36-25/h6-10,13,16-17,23,29H,11-12,14-15H2,1-5H3,(H,30,33)
InChIKeyPFUFJCARSMYOND-UHFFFAOYSA-N
XLogP5.11
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[[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
N-(3-aminopropyl)-N-[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxochromen-2-yl]-2-methylpropyl]-3-fluoro-4-methylbenzamide
CID 22345309
N-[(3-methoxyphenyl)methyl]-N'-(2-methylpropyl)oxamide
CID 44902382
N-[2-(3-methoxyphenyl)ethyl]-N'-(2-methylpropyl)propanediamide
CID 108941583
2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one
CID 89058488
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545
N-(3-aminopropyl)-N-[1-[7-fluoro-3-[(3-methoxyphenyl)methyl]-4-oxochromen-2-yl]-2-methylpropyl]-2-methoxyacetamide
CID 22345267
N-[(3-chlorophenyl)methyl]-7-methoxy-4-oxochromene-2-carboxamide
CID 51998294
N-[(3-methoxyphenyl)methyl]-3-methyl-2-(methylaminomethyl)butanamide
CID 115187724
(3-methoxyphenyl)methyl N-propan-2-ylcarbamate
CID 23548690
2-[1-(3-methoxyphenyl)ethylamino]ethyl carbamate
CID 83210619

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl N-(2-methylpropyl)carbamate?
The IUPAC name of 2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl N-(2-methylpropyl)carbamate (CID 90945813) is 2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl N-(2-methylpropyl)carbamate.
What is the SMILES notation for 2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl N-(2-methylpropyl)carbamate?
The canonical SMILES for 2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl N-(2-methylpropyl)carbamate is COc1cccc(Cc2c(C(NCCOC(=O)NCC(C)C)C(C)C)oc3nc(Cl)ccc3c2=O)c1.
What is the InChIKey of 2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl N-(2-methylpropyl)carbamate?
The InChIKey is PFUFJCARSMYOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O5/c1-16(2)15-30-27(33)35-12-11-29-23(17(3)4)25-21(14-18-7-6-8-19(13-18)34-5)24(32)20-9-10-22(28)31-26(20)36-25/h6-10,13,16-17,23,29H,11-12,14-15H2,1-5H3,(H,30,33).
What are the key properties of 2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl N-(2-methylpropyl)carbamate?
2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl N-(2-methylpropyl)carbamate has a molecular weight of 516.04 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl]amino]ethyl N-(2-methylpropyl)carbamate is sourced from PubChem (CID 90945813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).