tert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate

C30H45N3O4 — CID 176963552

IUPACtert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)C1CCC(C(NCCC2OCC3(CO2)CN(C(=O)OC(C)(C)C)C3)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C30H45N3O4/c1-21(2)23-10-12-25(13-11-23)27(24-8-6-22(16-31)7-9-24)32-15-14-26-35-19-30(20-36-26)17-33(18-30)28(34)37-29(3,4)5/h6-9,21,23,25-27,32H,10-15,17-20H2,1-5H3
InChIKeyIUMGEKAUFZQSSD-UHFFFAOYSA-N
MW511.71 g/mol
LogP5.65
Rot. Bonds7

About tert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 176963552) has the molecular formula C30H45N3O4 and a molecular weight of 511.71 g/mol. Its IUPAC name is tert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate
PubChem CID176963552
Molecular FormulaC30H45N3O4
Molecular Weight511.71 g/mol
Exact Mass511.34
IUPAC Nametert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)C1CCC(C(NCCC2OCC3(CO2)CN(C(=O)OC(C)(C)C)C3)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C30H45N3O4/c1-21(2)23-10-12-25(13-11-23)27(24-8-6-22(16-31)7-9-24)32-15-14-26-35-19-30(20-36-26)17-33(18-30)28(34)37-29(3,4)5/h6-9,21,23,25-27,32H,10-15,17-20H2,1-5H3
InChIKeyIUMGEKAUFZQSSD-UHFFFAOYSA-N
XLogP5.65
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-(2-aminoethyl)-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate
CID 82667423
tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156856759
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
(2R)-2-(4-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 7146121
4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile
CID 112840952
tert-butyl 4-[(Z)-3-(4-cyanophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 68715497
tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate
CID 142200925
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 11365345
(3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid
CID 146423489
tert-butyl 4-[[cyclopropyl-(4-methylphenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 24625912
tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate
CID 155703043

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate (CID 176963552) is tert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate is CC(C)C1CCC(C(NCCC2OCC3(CO2)CN(C(=O)OC(C)(C)C)C3)c2ccc(C#N)cc2)CC1.
What is the InChIKey of tert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is IUMGEKAUFZQSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O4/c1-21(2)23-10-12-25(13-11-23)27(24-8-6-22(16-31)7-9-24)32-15-14-26-35-19-30(20-36-26)17-33(18-30)28(34)37-29(3,4)5/h6-9,21,23,25-27,32H,10-15,17-20H2,1-5H3.
What are the key properties of tert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 511.71 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[[(4-cyanophenyl)-(4-propan-2-ylcyclohexyl)methyl]amino]ethyl]-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 176963552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).