tert-butyl-[1-[4-[4-[6-(4-methoxyphenyl)-3-pyridinyl]-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

C41H38N6O3 — CID 67503382

IUPACtert-butyl-[1-[4-[4-[6-(4-methoxyphenyl)-3-pyridinyl]-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
SMILESCOc1ccc(-c2ccc(-c3nc4n(c3-c3ccc(C5(N(C(=O)O)C(C)(C)C)CCC5)cc3)-c3cccnc3Nc3ccccc3-4)cn2)cc1
InChIInChI=1S/C41H38N6O3/c1-40(2,3)47(39(48)49)41(22-8-23-41)29-17-12-27(13-18-29)36-35(28-16-21-32(43-25-28)26-14-19-30(50-4)20-15-26)45-38-31-9-5-6-10-33(31)44-37-34(46(36)38)11-7-24-42-37/h5-7,9-21,24-25H,8,22-23H2,1-4H3,(H,42,44)(H,48,49)
InChIKeyZIFBTTGTJWSLPG-UHFFFAOYSA-N
MW662.79 g/mol
LogP9.55
Rot. Bonds6

About tert-butyl-[1-[4-[4-[6-(4-methoxyphenyl)-3-pyridinyl]-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-[6-(4-methoxyphenyl)-3-pyridinyl]-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 67503382) has the molecular formula C41H38N6O3 and a molecular weight of 662.79 g/mol. Its IUPAC name is tert-butyl-[1-[4-[4-[6-(4-methoxyphenyl)-3-pyridinyl]-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-[6-(4-methoxyphenyl)-3-pyridinyl]-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 CID67503382
Molecular FormulaC41H38N6O3
Molecular Weight662.79 g/mol
Exact Mass662.30
IUPAC Nametert-butyl-[1-[4-[4-[6-(4-methoxyphenyl)-3-pyridinyl]-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
SMILESCOc1ccc(-c2ccc(-c3nc4n(c3-c3ccc(C5(N(C(=O)O)C(C)(C)C)CCC5)cc3)-c3cccnc3Nc3ccccc3-4)cn2)cc1
InChIInChI=1S/C41H38N6O3/c1-40(2,3)47(39(48)49)41(22-8-23-41)29-17-12-27(13-18-29)36-35(28-16-21-32(43-25-28)26-14-19-30(50-4)20-15-26)45-38-31-9-5-6-10-33(31)44-37-34(46(36)38)11-7-24-42-37/h5-7,9-21,24-25H,8,22-23H2,1-4H3,(H,42,44)(H,48,49)
InChIKeyZIFBTTGTJWSLPG-UHFFFAOYSA-N
XLogP9.55
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl-[1-[4-[4-[6-(4-methoxyphenyl)-3-pyridinyl]-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

3-Amino-1-methyl-3-[4-(5-phenyl-8-oxa-3,6,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-ol
CID 86766554
1-(3-Methoxyphenyl)-3-[[4-(2,4,5,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]urea
CID 136084721
1-[(3-Methoxyphenyl)methyl]-3-[1-[[4-(2,4,5,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]piperidin-4-yl]urea
CID 136163945
3-[4-(4-Methoxy-phenyl)-2-pyridin-4-yl-imidazol-1-yl]-N-(4-methyl-benzyl)-propionamide
CID 24817266
N-[[4-[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl]aniline
CID 155566029
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[1-[[4-(2,4,5,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]piperidin-4-yl]urea
CID 136163808
2(1H)-Quinazolinone, 5-[2-(9-ethyl-2-methyl-9H-imidazo[1,2-d]dipyrido[2,3-b:3',2'-f][1,4]diazepin-12-yl)ethoxy]-3,4-dihydro-
CID 3009472
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-
CID 3009477
[1,1'-Biphenyl]-4-acetic acid, 4'-[2-(9-ethyl-3-methyl-9H-imidazo[1,2-d]dipyrido[2,3-b:3',2'-f][1,4]diazepin-12-yl)ethoxy]-3'-methyl-
CID 3009491
ethyl N-[8-[3-(diethylamino)propyl-methyl-amino]-3-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]carbamate
CID 5277362
Benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67599129
Benzyl 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67599219

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-[4-[6-(4-methoxyphenyl)-3-pyridinyl]-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-[6-(4-methoxyphenyl)-3-pyridinyl]-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 67503382) is tert-butyl-[1-[4-[4-[6-(4-methoxyphenyl)-3-pyridinyl]-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-[6-(4-methoxyphenyl)-3-pyridinyl]-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-[6-(4-methoxyphenyl)-3-pyridinyl]-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 COc1ccc(-c2ccc(-c3nc4n(c3-c3ccc(C5(N(C(=O)O)C(C)(C)C)CCC5)cc3)-c3cccnc3Nc3ccccc3-4)cn2)cc1.
What is the InChIKey of tert-butyl-[1-[4-[4-[6-(4-methoxyphenyl)-3-pyridinyl]-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 ZIFBTTGTJWSLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N6O3/c1-40(2,3)47(39(48)49)41(22-8-23-41)29-17-12-27(13-18-29)36-35(28-16-21-32(43-25-28)26-14-19-30(50-4)20-15-26)45-38-31-9-5-6-10-33(31)44-37-34(46(36)38)11-7-24-42-37/h5-7,9-21,24-25H,8,22-23H2,1-4H3,(H,42,44)(H,48,49).
What are the key properties of tert-butyl-[1-[4-[4-[6-(4-methoxyphenyl)-3-pyridinyl]-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-[6-(4-methoxyphenyl)-3-pyridinyl]-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 662.79 g/mol, XLogP of 9.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-[4-[6-(4-methoxyphenyl)-3-pyridinyl]-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 67503382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).