2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial

C33H35N3O4 — CID 176987929

IUPAC2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial
SMILESCCc1ccc2oc(N3CC4CCC(C3)C4c3ccc(N(C)C(C=O)CCC=O)c4c(C=O)cccc34)nc2c1
InChIInChI=1S/C33H35N3O4/c1-3-21-9-14-30-28(16-21)34-33(40-30)36-17-22-10-11-23(18-36)31(22)27-12-13-29(35(2)25(20-39)7-5-15-37)32-24(19-38)6-4-8-26(27)32/h4,6,8-9,12-16,19-20,22-23,25,31H,3,5,7,10-11,17-18H2,1-2H3
InChIKeyKETOPGXOSHHDKT-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.97
Rot. Bonds10

About 2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial

2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial (PubChem CID 176987929) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial.

Molecular Properties

Compound Name2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial
PubChem CID176987929
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Name2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial
SMILESCCc1ccc2oc(N3CC4CCC(C3)C4c3ccc(N(C)C(C=O)CCC=O)c4c(C=O)cccc34)nc2c1
InChIInChI=1S/C33H35N3O4/c1-3-21-9-14-30-28(16-21)34-33(40-30)36-17-22-10-11-23(18-36)31(22)27-12-13-29(35(2)25(20-39)7-5-15-37)32-24(19-38)6-4-8-26(27)32/h4,6,8-9,12-16,19-20,22-23,25,31H,3,5,7,10-11,17-18H2,1-2H3
InChIKeyKETOPGXOSHHDKT-UHFFFAOYSA-N
XLogP5.97
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-[3-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-8-[methyl-[(Z)-1-oxohept-5-en-2-yl]amino]naphthalene-1-carbaldehyde;formaldehyde;methanol;N-methylmethanamine
CID 176987838
2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial
CID 176987918
2-[[4-[1-(5-ethyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-methylhept-6-enamide
CID 176987684
2-[[4-[1-[5-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-3,3,7,7-tetramethyl-2-azabicyclo[2.2.1]heptan-2-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methyl-5-oxopentanamide
CID 176987908
2-[4-chloro-5-[3-[[1-[[2-[4-[4-[[1-(ethenylamino)-1-oxopentan-2-yl]-methylamino]-5-formylnaphthalen-1-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]-difluoromethyl]sulfanyl-2,2-dimethylpiperidin-4-yl]amino]phenyl]-2-formylthiophen-3-yl]oxy-2-methylpropanoic acid;ethane;propane
CID 176987725
5-ethyl-N,N-dimethyl-1,3-benzoxazol-2-amine
CID 170202374
4-(5-ethyl-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
CID 91684357
5-ethyl-1,3-benzoxazole-2-sulfonyl chloride
CID 131279795
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide
CID 170948294
[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazol-5-yl]methanamine
CID 59588802
6-ethyl-1,3-benzoxazole-2-carbaldehyde
CID 130870252
carbon dioxide;5-ethyl-2-methyl-1,3-benzoxazole
CID 162219580

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial?
The IUPAC name of 2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial (CID 176987929) is 2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial.
What is the SMILES notation for 2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial?
The canonical SMILES for 2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial is CCc1ccc2oc(N3CC4CCC(C3)C4c3ccc(N(C)C(C=O)CCC=O)c4c(C=O)cccc34)nc2c1.
What is the InChIKey of 2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial?
The InChIKey is KETOPGXOSHHDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-3-21-9-14-30-28(16-21)34-33(40-30)36-17-22-10-11-23(18-36)31(22)27-12-13-29(35(2)25(20-39)7-5-15-37)32-24(19-38)6-4-8-26(27)32/h4,6,8-9,12-16,19-20,22-23,25,31H,3,5,7,10-11,17-18H2,1-2H3.
What are the key properties of 2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial?
2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial has a molecular weight of 537.66 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(5-ethyl-1,3-benzoxazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial is sourced from PubChem (CID 176987929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).