tert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate

C27H36N4O5 — CID 59494407

IUPACtert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)c2cccc(C#N)c21
InChIInChI=1S/C27H36N4O5/c1-27(2,3)36-26(33)30-12-14-35-23(18-30)25(32)31(21-9-10-21)17-20-16-29(11-6-13-34-4)24-19(15-28)7-5-8-22(20)24/h5,7-8,16,21,23H,6,9-14,17-18H2,1-4H3/t23-/m1/s1
InChIKeyOIMDUTIHRFJEPA-HSZRJFAPSA-N
MW496.61 g/mol
LogP3.68
Rot. Bonds8

About tert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate (PubChem CID 59494407) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
PubChem CID59494407
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Nametert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)c2cccc(C#N)c21
InChIInChI=1S/C27H36N4O5/c1-27(2,3)36-26(33)30-12-14-35-23(18-30)25(32)31(21-9-10-21)17-20-16-29(11-6-13-34-4)24-19(15-28)7-5-8-22(20)24/h5,7-8,16,21,23H,6,9-14,17-18H2,1-4H3/t23-/m1/s1
InChIKeyOIMDUTIHRFJEPA-HSZRJFAPSA-N
XLogP3.68
TPSA97.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
CID 59494863
tert-butyl (2R)-2-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
CID 59494184
tert-butyl (2R)-2-[[3-benzyl-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
CID 59494867
tert-butyl 2-[cyclopropyl-[[1-(3-methoxypropyl)-4-phenylpyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
CID 59494183
3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid
CID 126583328
tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
CID 59494795
tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
CID 59494555
tert-butyl (2R)-2-[[1-(3-methoxypropyl)indol-3-yl]methyl-pentan-3-ylcarbamoyl]morpholine-4-carboxylate
CID 59494779
tert-butyl (2R)-2-[cyclopropyl-[[5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl]carbamoyl]morpholine-4-carboxylate
CID 59494410
tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate
CID 59494341
(1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
CID 87439166
tert-butyl (2R,6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 59494826

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate (CID 59494407) is tert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate is COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)c2cccc(C#N)c21.
What is the InChIKey of tert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?
The InChIKey is OIMDUTIHRFJEPA-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-27(2,3)36-26(33)30-12-14-35-23(18-30)25(32)31(21-9-10-21)17-20-16-29(11-6-13-34-4)24-19(15-28)7-5-8-22(20)24/h5,7-8,16,21,23H,6,9-14,17-18H2,1-4H3/t23-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?
tert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 59494407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).