tert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate

C32H39N5O4S — CID 146419907

IUPACtert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESCSc1ncc2c(n1)NCCN(c1cccc(COCC3(c4ccccc4)CCN(C(=O)OC(C)(C)C)CC3)c1)C2=O
InChIInChI=1S/C32H39N5O4S/c1-31(2,3)41-30(39)36-16-13-32(14-17-36,24-10-6-5-7-11-24)22-40-21-23-9-8-12-25(19-23)37-18-15-33-27-26(28(37)38)20-34-29(35-27)42-4/h5-12,19-20H,13-18,21-22H2,1-4H3,(H,33,34,35)
InChIKeyHYNLTAKFALVLFD-UHFFFAOYSA-N
MW589.76 g/mol
LogP5.76
Rot. Bonds7

About tert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate

tert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 146419907) has the molecular formula C32H39N5O4S and a molecular weight of 589.76 g/mol. Its IUPAC name is tert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID146419907
Molecular FormulaC32H39N5O4S
Molecular Weight589.76 g/mol
Exact Mass589.27
IUPAC Nametert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESCSc1ncc2c(n1)NCCN(c1cccc(COCC3(c4ccccc4)CCN(C(=O)OC(C)(C)C)CC3)c1)C2=O
InChIInChI=1S/C32H39N5O4S/c1-31(2,3)41-30(39)36-16-13-32(14-17-36,24-10-6-5-7-11-24)22-40-21-23-9-8-12-25(19-23)37-18-15-33-27-26(28(37)38)20-34-29(35-27)42-4/h5-12,19-20H,13-18,21-22H2,1-4H3,(H,33,34,35)
InChIKeyHYNLTAKFALVLFD-UHFFFAOYSA-N
XLogP5.76
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.76
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate with MolForge

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Related Compounds

4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid
CID 146401236
tert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate
CID 71035457
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl N-methyl-N-[(3R)-3-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]carbamate
CID 138633066
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 130315680
azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
CID 135322720
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 68841540
tert-butyl 4-[(1,5-dimethyl-2,7a-dihydroindazol-7-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate
CID 68875255

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate (CID 146419907) is tert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate is CSc1ncc2c(n1)NCCN(c1cccc(COCC3(c4ccccc4)CCN(C(=O)OC(C)(C)C)CC3)c1)C2=O.
What is the InChIKey of tert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is HYNLTAKFALVLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O4S/c1-31(2,3)41-30(39)36-16-13-32(14-17-36,24-10-6-5-7-11-24)22-40-21-23-9-8-12-25(19-23)37-18-15-33-27-26(28(37)38)20-34-29(35-27)42-4/h5-12,19-20H,13-18,21-22H2,1-4H3,(H,33,34,35).
What are the key properties of tert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 589.76 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(2-methylsulfanyl-5-oxo-8,9-dihydro-7H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 146419907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).