methyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C36H61N5O5 — CID 69060050

IUPACmethyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCC1CN(CC2C[C@H]3CC[C@@H](C2)N3C(=O)OC)C(=O)OC12CCN(C1(C)CCN(C(=O)C3C(C)CCN[C@H]3C)CC1)CC2
InChIInChI=1S/C36H61N5O5/c1-6-7-8-28-24-39(23-27-21-29-9-10-30(22-27)41(29)34(44)45-5)33(43)46-36(28)14-19-40(20-15-36)35(4)12-17-38(18-13-35)32(42)31-25(2)11-16-37-26(31)3/h25-31,37H,6-24H2,1-5H3/t25?,26-,27?,28?,29-,30+,31?/m0/s1
InChIKeyDJZGTHSOKJYVKG-RUFBTRJGSA-N
MW643.91 g/mol
LogP5.10
Rot. Bonds7

About methyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

methyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 69060050) has the molecular formula C36H61N5O5 and a molecular weight of 643.91 g/mol. Its IUPAC name is methyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID69060050
Molecular FormulaC36H61N5O5
Molecular Weight643.91 g/mol
Exact Mass643.47
IUPAC Namemethyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCC1CN(CC2C[C@H]3CC[C@@H](C2)N3C(=O)OC)C(=O)OC12CCN(C1(C)CCN(C(=O)C3C(C)CCN[C@H]3C)CC1)CC2
InChIInChI=1S/C36H61N5O5/c1-6-7-8-28-24-39(23-27-21-29-9-10-30(22-27)41(29)34(44)45-5)33(43)46-36(28)14-19-40(20-15-36)35(4)12-17-38(18-13-35)32(42)31-25(2)11-16-37-26(31)3/h25-31,37H,6-24H2,1-5H3/t25?,26-,27?,28?,29-,30+,31?/m0/s1
InChIKeyDJZGTHSOKJYVKG-RUFBTRJGSA-N
XLogP5.10
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.91
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 69060050) is methyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCCC1CN(CC2C[C@H]3CC[C@@H](C2)N3C(=O)OC)C(=O)OC12CCN(C1(C)CCN(C(=O)C3C(C)CCN[C@H]3C)CC1)CC2.
What is the InChIKey of methyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DJZGTHSOKJYVKG-RUFBTRJGSA-N. The full InChI is InChI=1S/C36H61N5O5/c1-6-7-8-28-24-39(23-27-21-29-9-10-30(22-27)41(29)34(44)45-5)33(43)46-36(28)14-19-40(20-15-36)35(4)12-17-38(18-13-35)32(42)31-25(2)11-16-37-26(31)3/h25-31,37H,6-24H2,1-5H3/t25?,26-,27?,28?,29-,30+,31?/m0/s1.
What are the key properties of methyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
methyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 643.91 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-[[5-butyl-9-[1-[(2S)-2,4-dimethylpiperidine-3-carbonyl]-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 69060050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).