tert-butyl N-[1-[[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]methyl]cycloheptyl]carbamate

C24H35N5O5 — CID 31865201

IUPACtert-butyl N-[1-[[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]methyl]cycloheptyl]carbamate
SMILESCCCn1c(=O)[nH]c(=O)c2cc(C(=O)NCC3(NC(=O)OC(C)(C)C)CCCCCC3)cnc21
InChIInChI=1S/C24H35N5O5/c1-5-12-29-18-17(20(31)27-21(29)32)13-16(14-25-18)19(30)26-15-24(10-8-6-7-9-11-24)28-22(33)34-23(2,3)4/h13-14H,5-12,15H2,1-4H3,(H,26,30)(H,28,33)(H,27,31,32)
InChIKeyYAANUEYZJBVSPP-UHFFFAOYSA-N
MW473.57 g/mol
LogP2.84
Rot. Bonds6

About tert-butyl N-[1-[[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]methyl]cycloheptyl]carbamate

tert-butyl N-[1-[[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]methyl]cycloheptyl]carbamate (PubChem CID 31865201) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]methyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]methyl]cycloheptyl]carbamate
PubChem CID31865201
Molecular FormulaC24H35N5O5
Molecular Weight473.57 g/mol
Exact Mass473.26
IUPAC Nametert-butyl N-[1-[[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]methyl]cycloheptyl]carbamate
SMILESCCCn1c(=O)[nH]c(=O)c2cc(C(=O)NCC3(NC(=O)OC(C)(C)C)CCCCCC3)cnc21
InChIInChI=1S/C24H35N5O5/c1-5-12-29-18-17(20(31)27-21(29)32)13-16(14-25-18)19(30)26-15-24(10-8-6-7-9-11-24)28-22(33)34-23(2,3)4/h13-14H,5-12,15H2,1-4H3,(H,26,30)(H,28,33)(H,27,31,32)
InChIKeyYAANUEYZJBVSPP-UHFFFAOYSA-N
XLogP2.84
TPSA135.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]methyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]methyl]cycloheptyl]carbamate (CID 31865201) is tert-butyl N-[1-[[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]methyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]methyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]methyl]cycloheptyl]carbamate is CCCn1c(=O)[nH]c(=O)c2cc(C(=O)NCC3(NC(=O)OC(C)(C)C)CCCCCC3)cnc21.
What is the InChIKey of tert-butyl N-[1-[[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]methyl]cycloheptyl]carbamate?
The InChIKey is YAANUEYZJBVSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O5/c1-5-12-29-18-17(20(31)27-21(29)32)13-16(14-25-18)19(30)26-15-24(10-8-6-7-9-11-24)28-22(33)34-23(2,3)4/h13-14H,5-12,15H2,1-4H3,(H,26,30)(H,28,33)(H,27,31,32).
What are the key properties of tert-butyl N-[1-[[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]methyl]cycloheptyl]carbamate?
tert-butyl N-[1-[[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]methyl]cycloheptyl]carbamate has a molecular weight of 473.57 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]methyl]cycloheptyl]carbamate is sourced from PubChem (CID 31865201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).