tert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C36H45N5O3 — CID 118717429

IUPACtert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C36H45N5O3/c1-36(2,3)44-35(43)41-23-31-27(24-14-6-9-17-28(24)40-31)22-32(41)34(42)38-21-13-5-4-12-20-37-33-25-15-7-10-18-29(25)39-30-19-11-8-16-26(30)33/h6-7,9-10,14-15,17-18,32,40H,4-5,8,11-13,16,19-23H2,1-3H3,(H,37,39)(H,38,42)/t32-/m0/s1
InChIKeyUTSQNVLOMVPCIW-YTTGMZPUSA-N
MW595.79 g/mol
LogP7.05
Rot. Bonds9

About tert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 118717429) has the molecular formula C36H45N5O3 and a molecular weight of 595.79 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID118717429
Molecular FormulaC36H45N5O3
Molecular Weight595.79 g/mol
Exact Mass595.35
IUPAC Nametert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C36H45N5O3/c1-36(2,3)44-35(43)41-23-31-27(24-14-6-9-17-28(24)40-31)22-32(41)34(42)38-21-13-5-4-12-20-37-33-25-15-7-10-18-29(25)39-30-19-11-8-16-26(30)33/h6-7,9-10,14-15,17-18,32,40H,4-5,8,11-13,16,19-23H2,1-3H3,(H,37,39)(H,38,42)/t32-/m0/s1
InChIKeyUTSQNVLOMVPCIW-YTTGMZPUSA-N
XLogP7.05
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 118717429) is tert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of tert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is UTSQNVLOMVPCIW-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H45N5O3/c1-36(2,3)44-35(43)41-23-31-27(24-14-6-9-17-28(24)40-31)22-32(41)34(42)38-21-13-5-4-12-20-37-33-25-15-7-10-18-29(25)39-30-19-11-8-16-26(30)33/h6-7,9-10,14-15,17-18,32,40H,4-5,8,11-13,16,19-23H2,1-3H3,(H,37,39)(H,38,42)/t32-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
tert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 595.79 g/mol, XLogP of 7.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 118717429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).