tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C27H40ClN5O6 — CID 171769665

IUPACtert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)c1c(Cl)nc(OCC2(CN3CCOCC3)CC2)nc1N1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C27H40ClN5O6/c1-5-37-23(34)20-21(28)29-24(38-17-27(8-9-27)16-31-10-12-36-13-11-31)30-22(20)32-14-18-6-7-19(15-32)33(18)25(35)39-26(2,3)4/h18-19H,5-17H2,1-4H3
InChIKeyIENADHBVGOHCES-UHFFFAOYSA-N
MW566.10 g/mol
LogP3.39
Rot. Bonds8

About tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171769665) has the molecular formula C27H40ClN5O6 and a molecular weight of 566.10 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171769665
Molecular FormulaC27H40ClN5O6
Molecular Weight566.10 g/mol
Exact Mass565.27
IUPAC Nametert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)c1c(Cl)nc(OCC2(CN3CCOCC3)CC2)nc1N1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C27H40ClN5O6/c1-5-37-23(34)20-21(28)29-24(38-17-27(8-9-27)16-31-10-12-36-13-11-31)30-22(20)32-14-18-6-7-19(15-32)33(18)25(35)39-26(2,3)4/h18-19H,5-17H2,1-4H3
InChIKeyIENADHBVGOHCES-UHFFFAOYSA-N
XLogP3.39
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.10
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171769665) is tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)c1c(Cl)nc(OCC2(CN3CCOCC3)CC2)nc1N1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is IENADHBVGOHCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClN5O6/c1-5-37-23(34)20-21(28)29-24(38-17-27(8-9-27)16-31-10-12-36-13-11-31)30-22(20)32-14-18-6-7-19(15-32)33(18)25(35)39-26(2,3)4/h18-19H,5-17H2,1-4H3.
What are the key properties of tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 566.10 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-chloro-5-ethoxycarbonyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171769665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).