methyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate

C25H30N6O3 — CID 168929128

IUPACmethyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)NCCC(C)(C)C)cnc3C)ccn2)ccn1
InChIInChI=1S/C25H30N6O3/c1-16-20(14-19(15-29-16)30-23(32)28-11-8-25(2,3)4)17-6-9-26-21(12-17)18-7-10-27-22(13-18)31-24(33)34-5/h6-7,9-10,12-15H,8,11H2,1-5H3,(H,27,31,33)(H2,28,30,32)
InChIKeyHDNWTQHFTOFHSK-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.25
Rot. Bonds6

About methyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate

methyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate (PubChem CID 168929128) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate
PubChem CID168929128
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Namemethyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)NCCC(C)(C)C)cnc3C)ccn2)ccn1
InChIInChI=1S/C25H30N6O3/c1-16-20(14-19(15-29-16)30-23(32)28-11-8-25(2,3)4)17-6-9-26-21(12-17)18-7-10-27-22(13-18)31-24(33)34-5/h6-7,9-10,12-15H,8,11H2,1-5H3,(H,27,31,33)(H2,28,30,32)
InChIKeyHDNWTQHFTOFHSK-UHFFFAOYSA-N
XLogP5.25
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate (CID 168929128) is methyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)NCCC(C)(C)C)cnc3C)ccn2)ccn1.
What is the InChIKey of methyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate?
The InChIKey is HDNWTQHFTOFHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-16-20(14-19(15-29-16)30-23(32)28-11-8-25(2,3)4)17-6-9-26-21(12-17)18-7-10-27-22(13-18)31-24(33)34-5/h6-7,9-10,12-15H,8,11H2,1-5H3,(H,27,31,33)(H2,28,30,32).
What are the key properties of methyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate?
methyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate has a molecular weight of 462.55 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 168929128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).