tert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate

C28H44N6O6 — CID 170027654

IUPACtert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)C3(CC3)C2)nc(N2CCCN(C(=O)OC(C)(C)C)CC2C)n1
InChIInChI=1S/C28H44N6O6/c1-19-17-31(24(36)39-26(2,3)4)12-9-13-33(19)23-29-20(22(35)38-8)16-21(30-23)32-14-15-34(28(18-32)10-11-28)25(37)40-27(5,6)7/h16,19H,9-15,17-18H2,1-8H3
InChIKeyNORGGLUXGKXCJV-UHFFFAOYSA-N
MW560.70 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate

tert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 170027654) has the molecular formula C28H44N6O6 and a molecular weight of 560.70 g/mol. Its IUPAC name is tert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
PubChem CID170027654
Molecular FormulaC28H44N6O6
Molecular Weight560.70 g/mol
Exact Mass560.33
IUPAC Nametert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)C3(CC3)C2)nc(N2CCCN(C(=O)OC(C)(C)C)CC2C)n1
InChIInChI=1S/C28H44N6O6/c1-19-17-31(24(36)39-26(2,3)4)12-9-13-33(19)23-29-20(22(35)38-8)16-21(30-23)32-14-15-34(28(18-32)10-11-28)25(37)40-27(5,6)7/h16,19H,9-15,17-18H2,1-8H3
InChIKeyNORGGLUXGKXCJV-UHFFFAOYSA-N
XLogP3.69
TPSA117.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate
CID 168833573
tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178182430
tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 171393994
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
CID 166070921
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carboxylic acid
CID 162375649
tert-butyl 7-(4-fluoro-5-methyl-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 176665673
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate
CID 162494686
tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate
CID 168910195
tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate
CID 178017026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 170027654) is tert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate is COC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)C3(CC3)C2)nc(N2CCCN(C(=O)OC(C)(C)C)CC2C)n1.
What is the InChIKey of tert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The InChIKey is NORGGLUXGKXCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O6/c1-19-17-31(24(36)39-26(2,3)4)12-9-13-33(19)23-29-20(22(35)38-8)16-21(30-23)32-14-15-34(28(18-32)10-11-28)25(37)40-27(5,6)7/h16,19H,9-15,17-18H2,1-8H3.
What are the key properties of tert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
tert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 560.70 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 170027654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).