tert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-N-[(2R)-pyrrolidine-2-carbonyl]carbamate

C27H39N5O5 — CID 57073559

IUPACtert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-N-[(2R)-pyrrolidine-2-carbonyl]carbamate
SMILESCOc1cc2ncnc(N3CCC(CCN(C(=O)OC(C)(C)C)C(=O)[C@H]4CCCN4)CC3)c2cc1OC
InChIInChI=1S/C27H39N5O5/c1-27(2,3)37-26(34)32(25(33)20-7-6-11-28-20)14-10-18-8-12-31(13-9-18)24-19-15-22(35-4)23(36-5)16-21(19)29-17-30-24/h15-18,20,28H,6-14H2,1-5H3/t20-/m1/s1
InChIKeyNRXCVGMHDGDNBT-HXUWFJFHSA-N
MW513.64 g/mol
LogP3.77
Rot. Bonds7

About tert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-N-[(2R)-pyrrolidine-2-carbonyl]carbamate

tert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-N-[(2R)-pyrrolidine-2-carbonyl]carbamate (PubChem CID 57073559) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-N-[(2R)-pyrrolidine-2-carbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-N-[(2R)-pyrrolidine-2-carbonyl]carbamate
PubChem CID57073559
Molecular FormulaC27H39N5O5
Molecular Weight513.64 g/mol
Exact Mass513.30
IUPAC Nametert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-N-[(2R)-pyrrolidine-2-carbonyl]carbamate
SMILESCOc1cc2ncnc(N3CCC(CCN(C(=O)OC(C)(C)C)C(=O)[C@H]4CCCN4)CC3)c2cc1OC
InChIInChI=1S/C27H39N5O5/c1-27(2,3)37-26(34)32(25(33)20-7-6-11-28-20)14-10-18-8-12-31(13-9-18)24-19-15-22(35-4)23(36-5)16-21(19)29-17-30-24/h15-18,20,28H,6-14H2,1-5H3/t20-/m1/s1
InChIKeyNRXCVGMHDGDNBT-HXUWFJFHSA-N
XLogP3.77
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-N-[(2R)-pyrrolidine-2-carbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-N-[(2R)-pyrrolidine-2-carbonyl]carbamate (CID 57073559) is tert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-N-[(2R)-pyrrolidine-2-carbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-N-[(2R)-pyrrolidine-2-carbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-N-[(2R)-pyrrolidine-2-carbonyl]carbamate is COc1cc2ncnc(N3CCC(CCN(C(=O)OC(C)(C)C)C(=O)[C@H]4CCCN4)CC3)c2cc1OC.
What is the InChIKey of tert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-N-[(2R)-pyrrolidine-2-carbonyl]carbamate?
The InChIKey is NRXCVGMHDGDNBT-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H39N5O5/c1-27(2,3)37-26(34)32(25(33)20-7-6-11-28-20)14-10-18-8-12-31(13-9-18)24-19-15-22(35-4)23(36-5)16-21(19)29-17-30-24/h15-18,20,28H,6-14H2,1-5H3/t20-/m1/s1.
What are the key properties of tert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-N-[(2R)-pyrrolidine-2-carbonyl]carbamate?
tert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-N-[(2R)-pyrrolidine-2-carbonyl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-N-[(2R)-pyrrolidine-2-carbonyl]carbamate is sourced from PubChem (CID 57073559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).