tert-butyl 4-[6-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]-3-pyridinyl]piperazine-1-carboxylate

C43H45N3O4 — CID 134579542

IUPACtert-butyl 4-[6-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Oc3ccc(C4c5ccc(OCc6ccccc6)cc5CCC4c4ccccc4)cc3)nc2)CC1
InChIInChI=1S/C43H45N3O4/c1-43(2,3)50-42(47)46-26-24-45(25-27-46)35-17-23-40(44-29-35)49-36-18-14-33(15-19-36)41-38(32-12-8-5-9-13-32)21-16-34-28-37(20-22-39(34)41)48-30-31-10-6-4-7-11-31/h4-15,17-20,22-23,28-29,38,41H,16,21,24-27,30H2,1-3H3
InChIKeyPITBFYKSAPCRCW-UHFFFAOYSA-N
MW667.85 g/mol
LogP9.37
Rot. Bonds8

About tert-butyl 4-[6-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 134579542) has the molecular formula C43H45N3O4 and a molecular weight of 667.85 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID134579542
Molecular FormulaC43H45N3O4
Molecular Weight667.85 g/mol
Exact Mass667.34
IUPAC Nametert-butyl 4-[6-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Oc3ccc(C4c5ccc(OCc6ccccc6)cc5CCC4c4ccccc4)cc3)nc2)CC1
InChIInChI=1S/C43H45N3O4/c1-43(2,3)50-42(47)46-26-24-45(25-27-46)35-17-23-40(44-29-35)49-36-18-14-33(15-19-36)41-38(32-12-8-5-9-13-32)21-16-34-28-37(20-22-39(34)41)48-30-31-10-6-4-7-11-31/h4-15,17-20,22-23,28-29,38,41H,16,21,24-27,30H2,1-3H3
InChIKeyPITBFYKSAPCRCW-UHFFFAOYSA-N
XLogP9.37
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]-3-pyridinyl]piperazine-1-carboxylate (CID 134579542) is tert-butyl 4-[6-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Oc3ccc(C4c5ccc(OCc6ccccc6)cc5CCC4c4ccccc4)cc3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is PITBFYKSAPCRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N3O4/c1-43(2,3)50-42(47)46-26-24-45(25-27-46)35-17-23-40(44-29-35)49-36-18-14-33(15-19-36)41-38(32-12-8-5-9-13-32)21-16-34-28-37(20-22-39(34)41)48-30-31-10-6-4-7-11-31/h4-15,17-20,22-23,28-29,38,41H,16,21,24-27,30H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 667.85 g/mol, XLogP of 9.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 134579542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).