4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;methane

C51H62Br2N6O6 — CID 161469548

IUPAC4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;methane
SMILESBrc1ccc(CN2CCOCC2)nc1.C.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.CC(C)(C)OC(=O)Nc1ccc(Br)c2ccccc12
InChIInChI=1S/C25H29N3O3.C15H16BrNO2.C10H13BrN2O.CH4/c1-25(2,3)31-24(29)27-23-11-10-20(21-6-4-5-7-22(21)23)18-8-9-19(26-16-18)17-28-12-14-30-15-13-28;1-15(2,3)19-14(18)17-13-9-8-12(16)10-6-4-5-7-11(10)13;11-9-1-2-10(12-7-9)8-13-3-5-14-6-4-13;/h4-11,16H,12-15,17H2,1-3H3,(H,27,29);4-9H,1-3H3,(H,17,18);1-2,7H,3-6,8H2;1H4
InChIKeyWCWUEYKJEMICQG-UHFFFAOYSA-N
MW1014.90 g/mol
LogP12.34
Rot. Bonds7

About 4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;methane

4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;methane (PubChem CID 161469548) has the molecular formula C51H62Br2N6O6 and a molecular weight of 1014.90 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;methane.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;methane
PubChem CID161469548
Molecular FormulaC51H62Br2N6O6
Molecular Weight1014.90 g/mol
Exact Mass1012.31
IUPAC Name4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;methane
SMILESBrc1ccc(CN2CCOCC2)nc1.C.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.CC(C)(C)OC(=O)Nc1ccc(Br)c2ccccc12
InChIInChI=1S/C25H29N3O3.C15H16BrNO2.C10H13BrN2O.CH4/c1-25(2,3)31-24(29)27-23-11-10-20(21-6-4-5-7-22(21)23)18-8-9-19(26-16-18)17-28-12-14-30-15-13-28;1-15(2,3)19-14(18)17-13-9-8-12(16)10-6-4-5-7-11(10)13;11-9-1-2-10(12-7-9)8-13-3-5-14-6-4-13;/h4-11,16H,12-15,17H2,1-3H3,(H,27,29);4-9H,1-3H3,(H,17,18);1-2,7H,3-6,8H2;1H4
InChIKeyWCWUEYKJEMICQG-UHFFFAOYSA-N
XLogP12.34
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.90
LogP ≤ 512.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;methane?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;methane (CID 161469548) is 4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;methane.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;methane?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;methane is Brc1ccc(CN2CCOCC2)nc1.C.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.CC(C)(C)OC(=O)Nc1ccc(Br)c2ccccc12.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;methane?
The InChIKey is WCWUEYKJEMICQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3.C15H16BrNO2.C10H13BrN2O.CH4/c1-25(2,3)31-24(29)27-23-11-10-20(21-6-4-5-7-22(21)23)18-8-9-19(26-16-18)17-28-12-14-30-15-13-28;1-15(2,3)19-14(18)17-13-9-8-12(16)10-6-4-5-7-11(10)13;11-9-1-2-10(12-7-9)8-13-3-5-14-6-4-13;/h4-11,16H,12-15,17H2,1-3H3,(H,27,29);4-9H,1-3H3,(H,17,18);1-2,7H,3-6,8H2;1H4.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;methane?
4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;methane has a molecular weight of 1014.90 g/mol, XLogP of 12.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;methane is sourced from PubChem (CID 161469548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).