tert-butyl-[1-[4-[4-[4-(hydroxymethyl)phenyl]-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

C36H35N5O3 — CID 67504210

IUPACtert-butyl-[1-[4-[4-[4-(hydroxymethyl)phenyl]-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(CO)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C36H35N5O3/c1-35(2,3)41(34(43)44)36(19-7-20-36)26-17-15-25(16-18-26)31-30(24-13-11-23(22-42)12-14-24)39-33-27-8-4-5-9-28(27)38-32-29(40(31)33)10-6-21-37-32/h4-6,8-18,21,42H,7,19-20,22H2,1-3H3,(H,37,38)(H,43,44)
InChIKeyMONIEAZUIJBDHR-UHFFFAOYSA-N
MW585.71 g/mol
LogP7.98
Rot. Bonds5

About tert-butyl-[1-[4-[4-[4-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-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 67504210) has the molecular formula C36H35N5O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is tert-butyl-[1-[4-[4-[4-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-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 CID67504210
Molecular FormulaC36H35N5O3
Molecular Weight585.71 g/mol
Exact Mass585.27
IUPAC Nametert-butyl-[1-[4-[4-[4-(hydroxymethyl)phenyl]-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(CO)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C36H35N5O3/c1-35(2,3)41(34(43)44)36(19-7-20-36)26-17-15-25(16-18-26)31-30(24-13-11-23(22-42)12-14-24)39-33-27-8-4-5-9-28(27)38-32-29(40(31)33)10-6-21-37-32/h4-6,8-18,21,42H,7,19-20,22H2,1-3H3,(H,37,38)(H,43,44)
InChIKeyMONIEAZUIJBDHR-UHFFFAOYSA-N
XLogP7.98
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[1-[4-[4-[4-(hydroxymethyl)phenyl]-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-[4-[4-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-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 67504210) is tert-butyl-[1-[4-[4-[4-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-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(CO)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of tert-butyl-[1-[4-[4-[4-(hydroxymethyl)phenyl]-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 MONIEAZUIJBDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O3/c1-35(2,3)41(34(43)44)36(19-7-20-36)26-17-15-25(16-18-26)31-30(24-13-11-23(22-42)12-14-24)39-33-27-8-4-5-9-28(27)38-32-29(40(31)33)10-6-21-37-32/h4-6,8-18,21,42H,7,19-20,22H2,1-3H3,(H,37,38)(H,43,44).
What are the key properties of tert-butyl-[1-[4-[4-[4-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-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 585.71 g/mol, XLogP of 7.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-[4-[4-(hydroxymethyl)phenyl]-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 67504210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).