tert-butyl 2-[(6S)-6-[[5-(cyclopropylmethoxy)pyridine-2-carbonyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrole-1-carboxylate

C30H35N3O4 — CID 66664055

IUPACtert-butyl 2-[(6S)-6-[[5-(cyclopropylmethoxy)pyridine-2-carbonyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrole-1-carboxylate
SMILESCN(C(=O)c1ccc(OCC2CC2)cn1)[C@H]1CCc2cc(-c3cccn3C(=O)OC(C)(C)C)ccc2C1
InChIInChI=1S/C30H35N3O4/c1-30(2,3)37-29(35)33-15-5-6-27(33)23-10-9-22-17-24(12-11-21(22)16-23)32(4)28(34)26-14-13-25(18-31-26)36-19-20-7-8-20/h5-6,9-10,13-16,18,20,24H,7-8,11-12,17,19H2,1-4H3/t24-/m0/s1
InChIKeyUHFWMEXQFWTQOR-DEOSSOPVSA-N
MW501.63 g/mol
LogP5.75
Rot. Bonds6

About tert-butyl 2-[(6S)-6-[[5-(cyclopropylmethoxy)pyridine-2-carbonyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrole-1-carboxylate

tert-butyl 2-[(6S)-6-[[5-(cyclopropylmethoxy)pyridine-2-carbonyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrole-1-carboxylate (PubChem CID 66664055) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is tert-butyl 2-[(6S)-6-[[5-(cyclopropylmethoxy)pyridine-2-carbonyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(6S)-6-[[5-(cyclopropylmethoxy)pyridine-2-carbonyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrole-1-carboxylate
PubChem CID66664055
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Nametert-butyl 2-[(6S)-6-[[5-(cyclopropylmethoxy)pyridine-2-carbonyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrole-1-carboxylate
SMILESCN(C(=O)c1ccc(OCC2CC2)cn1)[C@H]1CCc2cc(-c3cccn3C(=O)OC(C)(C)C)ccc2C1
InChIInChI=1S/C30H35N3O4/c1-30(2,3)37-29(35)33-15-5-6-27(33)23-10-9-22-17-24(12-11-21(22)16-23)32(4)28(34)26-14-13-25(18-31-26)36-19-20-7-8-20/h5-6,9-10,13-16,18,20,24H,7-8,11-12,17,19H2,1-4H3/t24-/m0/s1
InChIKeyUHFWMEXQFWTQOR-DEOSSOPVSA-N
XLogP5.75
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6S)-6-[[5-(cyclopropylmethoxy)pyridine-2-carbonyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(6S)-6-[[5-(cyclopropylmethoxy)pyridine-2-carbonyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrole-1-carboxylate (CID 66664055) is tert-butyl 2-[(6S)-6-[[5-(cyclopropylmethoxy)pyridine-2-carbonyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(6S)-6-[[5-(cyclopropylmethoxy)pyridine-2-carbonyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(6S)-6-[[5-(cyclopropylmethoxy)pyridine-2-carbonyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrole-1-carboxylate is CN(C(=O)c1ccc(OCC2CC2)cn1)[C@H]1CCc2cc(-c3cccn3C(=O)OC(C)(C)C)ccc2C1.
What is the InChIKey of tert-butyl 2-[(6S)-6-[[5-(cyclopropylmethoxy)pyridine-2-carbonyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrole-1-carboxylate?
The InChIKey is UHFWMEXQFWTQOR-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-30(2,3)37-29(35)33-15-5-6-27(33)23-10-9-22-17-24(12-11-21(22)16-23)32(4)28(34)26-14-13-25(18-31-26)36-19-20-7-8-20/h5-6,9-10,13-16,18,20,24H,7-8,11-12,17,19H2,1-4H3/t24-/m0/s1.
What are the key properties of tert-butyl 2-[(6S)-6-[[5-(cyclopropylmethoxy)pyridine-2-carbonyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrole-1-carboxylate?
tert-butyl 2-[(6S)-6-[[5-(cyclopropylmethoxy)pyridine-2-carbonyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrole-1-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6S)-6-[[5-(cyclopropylmethoxy)pyridine-2-carbonyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]pyrrole-1-carboxylate is sourced from PubChem (CID 66664055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).