[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate

C33H36N3O5+ — CID 87066144

IUPAC[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESC[N+]1(C)[C@@H]2CC(OC(=O)Nc3ccc(CCCC(=O)Nc4ccc(C=O)cc4)cc3-c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C33H35N3O5/c1-36(2)28-18-25(19-29(36)32-31(28)41-32)40-33(39)35-27-16-13-21(17-26(27)23-8-4-3-5-9-23)7-6-10-30(38)34-24-14-11-22(20-37)12-15-24/h3-5,8-9,11-17,20,25,28-29,31-32H,6-7,10,18-19H2,1-2H3,(H-,34,35,37,38,39)/p+1/t25?,28-,29+,31-,32+
InChIKeyJXBPOZQOJAASCQ-AKXOHCPJSA-O
MW554.67 g/mol
LogP5.43
Rot. Bonds9

About [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate

[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 87066144) has the molecular formula C33H36N3O5+ and a molecular weight of 554.67 g/mol. Its IUPAC name is [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate.

Molecular Properties

Compound Name[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
PubChem CID87066144
Molecular FormulaC33H36N3O5+
Molecular Weight554.67 g/mol
Exact Mass554.26
IUPAC Name[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESC[N+]1(C)[C@@H]2CC(OC(=O)Nc3ccc(CCCC(=O)Nc4ccc(C=O)cc4)cc3-c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C33H35N3O5/c1-36(2)28-18-25(19-29(36)32-31(28)41-32)40-33(39)35-27-16-13-21(17-26(27)23-8-4-3-5-9-23)7-6-10-30(38)34-24-14-11-22(20-37)12-15-24/h3-5,8-9,11-17,20,25,28-29,31-32H,6-7,10,18-19H2,1-2H3,(H-,34,35,37,38,39)/p+1/t25?,28-,29+,31-,32+
InChIKeyJXBPOZQOJAASCQ-AKXOHCPJSA-O
XLogP5.43
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate?
The IUPAC name of [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate (CID 87066144) is [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate.
What is the SMILES notation for [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate?
The canonical SMILES for [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate is C[N+]1(C)[C@@H]2CC(OC(=O)Nc3ccc(CCCC(=O)Nc4ccc(C=O)cc4)cc3-c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.
What is the InChIKey of [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate?
The InChIKey is JXBPOZQOJAASCQ-AKXOHCPJSA-O. The full InChI is InChI=1S/C33H35N3O5/c1-36(2)28-18-25(19-29(36)32-31(28)41-32)40-33(39)35-27-16-13-21(17-26(27)23-8-4-3-5-9-23)7-6-10-30(38)34-24-14-11-22(20-37)12-15-24/h3-5,8-9,11-17,20,25,28-29,31-32H,6-7,10,18-19H2,1-2H3,(H-,34,35,37,38,39)/p+1/t25?,28-,29+,31-,32+.
What are the key properties of [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate?
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 554.67 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 87066144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).