tert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H34N4O5 — CID 15983385

IUPACtert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)NC1C2CN(C(=O)N3CCOCC3)CC21
InChIInChI=1S/C25H34N4O5/c1-25(2,3)34-24(32)29-13-17-7-5-4-6-16(17)12-20(29)22(30)26-21-18-14-28(15-19(18)21)23(31)27-8-10-33-11-9-27/h4-7,18-21H,8-15H2,1-3H3,(H,26,30)
InChIKeyKPNQOCNXGPYQKV-UHFFFAOYSA-N
MW470.57 g/mol
LogP1.85
Rot. Bonds2

About tert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 15983385) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is tert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID15983385
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Nametert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)NC1C2CN(C(=O)N3CCOCC3)CC21
InChIInChI=1S/C25H34N4O5/c1-25(2,3)34-24(32)29-13-17-7-5-4-6-16(17)12-20(29)22(30)26-21-18-14-28(15-19(18)21)23(31)27-8-10-33-11-9-27/h4-7,18-21H,8-15H2,1-3H3,(H,26,30)
InChIKeyKPNQOCNXGPYQKV-UHFFFAOYSA-N
XLogP1.85
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 15983385) is tert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)NC1C2CN(C(=O)N3CCOCC3)CC21.
What is the InChIKey of tert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KPNQOCNXGPYQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-25(2,3)34-24(32)29-13-17-7-5-4-6-16(17)12-20(29)22(30)26-21-18-14-28(15-19(18)21)23(31)27-8-10-33-11-9-27/h4-7,18-21H,8-15H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 15983385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).