tert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid

C42H39N5O3 — CID 67503023

IUPACtert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-c3c(-c4ccc(OCc5ccccc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C42H39N5O3/c1-41(2,3)47(40(48)49)42(24-10-25-42)31-20-16-30(17-21-31)37-36(29-18-22-32(23-19-29)50-27-28-11-5-4-6-12-28)45-39-33-13-7-8-14-34(33)44-38-35(46(37)39)15-9-26-43-38/h4-9,11-23,26H,10,24-25,27H2,1-3H3,(H,43,44)(H,48,49)
InChIKeyVXUSVEDIILWNMH-UHFFFAOYSA-N
MW661.81 g/mol
LogP10.06
Rot. Bonds7

About tert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid

tert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 67503023) has the molecular formula C42H39N5O3 and a molecular weight of 661.81 g/mol. Its IUPAC name is tert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID67503023
Molecular FormulaC42H39N5O3
Molecular Weight661.81 g/mol
Exact Mass661.31
IUPAC Nametert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-c3c(-c4ccc(OCc5ccccc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C42H39N5O3/c1-41(2,3)47(40(48)49)42(24-10-25-42)31-20-16-30(17-21-31)37-36(29-18-22-32(23-19-29)50-27-28-11-5-4-6-12-28)45-39-33-13-7-8-14-34(33)44-38-35(46(37)39)15-9-26-43-38/h4-9,11-23,26H,10,24-25,27H2,1-3H3,(H,43,44)(H,48,49)
InChIKeyVXUSVEDIILWNMH-UHFFFAOYSA-N
XLogP10.06
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid with MolForge

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Related Compounds

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CID 136376580
2-[4-[4-[4-[2-(4-Methoxyphenyl)phenyl]piperazin-1-yl]butoxy]phenyl]imidazo[1,2-a]pyridine
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2H-3,1-Benzoxazin-2-one, 5-[2-(9-ethyl-3-methyl-9H-imidazo[1,2-d]dipyrido[2,3-b:3',2'-f][1,4]diazepin-12-yl)ethoxy]-1,4-dihydro-
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1-[4-[4-(1,3-Benzodioxol-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]-2-fluorophenyl]cyclobutan-1-amine
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1-[2-Fluoro-4-[4-(4-methoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
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CID 86664676
[1-[[6-[4-(4-Fluorophenoxy)phenyl]-2-pyridinyl]amino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamic acid
CID 89914475
[1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] N-tert-butylcarbamate
CID 123384793

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid (CID 67503023) is tert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid is CC(C)(C)N(C(=O)O)C1(c2ccc(-c3c(-c4ccc(OCc5ccccc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of tert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is VXUSVEDIILWNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N5O3/c1-41(2,3)47(40(48)49)42(24-10-25-42)31-20-16-30(17-21-31)37-36(29-18-22-32(23-19-29)50-27-28-11-5-4-6-12-28)45-39-33-13-7-8-14-34(33)44-38-35(46(37)39)15-9-26-43-38/h4-9,11-23,26H,10,24-25,27H2,1-3H3,(H,43,44)(H,48,49).
What are the key properties of tert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid?
tert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 661.81 g/mol, XLogP of 10.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-[4-(4-phenylmethoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67503023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).