tert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C29H45N7O5 — CID 163222784

IUPACtert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCNC(=O)OCC1CCC2(COc3nc4c(c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)n3)CCNC4)CCCN12
InChIInChI=1S/C29H45N7O5/c1-28(2,3)41-27(38)36-19-6-7-20(36)16-34(15-19)24-22-9-12-31-14-23(22)32-25(33-24)40-18-29-10-5-13-35(29)21(8-11-29)17-39-26(37)30-4/h19-21,31H,5-18H2,1-4H3,(H,30,37)/t19-,20+,21?,29?
InChIKeyOWKUAEKFKGCRDD-NMHAHAAISA-N
MW571.72 g/mol
LogP2.44
Rot. Bonds6

About tert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163222784) has the molecular formula C29H45N7O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID163222784
Molecular FormulaC29H45N7O5
Molecular Weight571.72 g/mol
Exact Mass571.35
IUPAC Nametert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCNC(=O)OCC1CCC2(COc3nc4c(c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)n3)CCNC4)CCCN12
InChIInChI=1S/C29H45N7O5/c1-28(2,3)41-27(38)36-19-6-7-20(36)16-34(15-19)24-22-9-12-31-14-23(22)32-25(33-24)40-18-29-10-5-13-35(29)21(8-11-29)17-39-26(37)30-4/h19-21,31H,5-18H2,1-4H3,(H,30,37)/t19-,20+,21?,29?
InChIKeyOWKUAEKFKGCRDD-NMHAHAAISA-N
XLogP2.44
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 163222784) is tert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CNC(=O)OCC1CCC2(COc3nc4c(c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)n3)CCNC4)CCCN12.
What is the InChIKey of tert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OWKUAEKFKGCRDD-NMHAHAAISA-N. The full InChI is InChI=1S/C29H45N7O5/c1-28(2,3)41-27(38)36-19-6-7-20(36)16-34(15-19)24-22-9-12-31-14-23(22)32-25(33-24)40-18-29-10-5-13-35(29)21(8-11-29)17-39-26(37)30-4/h19-21,31H,5-18H2,1-4H3,(H,30,37)/t19-,20+,21?,29?.
What are the key properties of tert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 571.72 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 163222784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).