tert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate

C30H41N5O4 — CID 135142289

IUPACtert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate
SMILESC[C@H](Nc1cc2c(cn1)COC(=O)N2C)c1ccc(C(CC2CC2)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C30H41N5O4/c1-20(32-27-17-25-24(18-31-27)19-38-28(36)33(25)5)22-8-10-23(11-9-22)26(16-21-6-7-21)34-12-14-35(15-13-34)29(37)39-30(2,3)4/h8-11,17-18,20-21,26H,6-7,12-16,19H2,1-5H3,(H,31,32)/t20-,26?/m0/s1
InChIKeyJUHDQPLVTZBONJ-DQUNLGLBSA-N
MW535.69 g/mol
LogP5.74
Rot. Bonds7

About tert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 135142289) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is tert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate
PubChem CID135142289
Molecular FormulaC30H41N5O4
Molecular Weight535.69 g/mol
Exact Mass535.32
IUPAC Nametert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate
SMILESC[C@H](Nc1cc2c(cn1)COC(=O)N2C)c1ccc(C(CC2CC2)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C30H41N5O4/c1-20(32-27-17-25-24(18-31-27)19-38-28(36)33(25)5)22-8-10-23(11-9-22)26(16-21-6-7-21)34-12-14-35(15-13-34)29(37)39-30(2,3)4/h8-11,17-18,20-21,26H,6-7,12-16,19H2,1-5H3,(H,31,32)/t20-,26?/m0/s1
InChIKeyJUHDQPLVTZBONJ-DQUNLGLBSA-N
XLogP5.74
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 146442641
tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate
CID 175874050
tert-butyl 4-[4-[1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]piperazine-1-carboxylate
CID 146234136
tert-butyl 4-[[4-[1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540328
tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540302
tert-butyl 3-[[4-[1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenoxy]methyl]azetidine-1-carboxylate
CID 146234259
N-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide
CID 168786776
7-[(4R)-4-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]pentyl]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 167469464
tert-butyl 3-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]azetidine-1-carboxylate
CID 126540019
1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one
CID 166926376
tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
CID 175168311
N-[1-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]propyl]piperidin-4-yl]prop-2-enamide
CID 166926011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate (CID 135142289) is tert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate is C[C@H](Nc1cc2c(cn1)COC(=O)N2C)c1ccc(C(CC2CC2)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is JUHDQPLVTZBONJ-DQUNLGLBSA-N. The full InChI is InChI=1S/C30H41N5O4/c1-20(32-27-17-25-24(18-31-27)19-38-28(36)33(25)5)22-8-10-23(11-9-22)26(16-21-6-7-21)34-12-14-35(15-13-34)29(37)39-30(2,3)4/h8-11,17-18,20-21,26H,6-7,12-16,19H2,1-5H3,(H,31,32)/t20-,26?/m0/s1.
What are the key properties of tert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 535.69 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 135142289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).