[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium

C52H79F2N8O6+ — CID 176953775

IUPAC[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium
SMILES[H]/N=C(\C)[N+](=C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1)/C(=N/[H])C1CN(C(=O)CCN2CCC3(CCN(CCOCCOCCOCCOCC#C)CC3)CC2)C1
InChIInChI=1S/C52H78F2N8O6/c1-3-28-65-30-32-67-34-35-68-33-31-66-29-27-59-25-19-51(20-26-59)17-23-58(24-18-51)21-14-48(63)60-38-43(39-60)49(56)62(40(2)55)46-36-44-9-10-45(37-46)61(44)22-13-47(41-7-5-4-6-8-41)57-50(64)42-11-15-52(53,54)16-12-42/h1,4-8,42-45,47,55-56H,9-39H2,2H3/p+1/b55-40+,56-49+,62-46?/t44?,45?,47-/m0/s1
InChIKeyDRLROTQBWLZJHM-DCZSKXRWSA-O
MW950.25 g/mol
LogP5.84
Rot. Bonds23

About [8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium

[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium (PubChem CID 176953775) has the molecular formula C52H79F2N8O6+ and a molecular weight of 950.25 g/mol. Its IUPAC name is [8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium.

Molecular Properties

Compound Name[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium
PubChem CID176953775
Molecular FormulaC52H79F2N8O6+
Molecular Weight950.25 g/mol
Exact Mass949.61
IUPAC Name[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium
SMILES[H]/N=C(\C)[N+](=C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1)/C(=N/[H])C1CN(C(=O)CCN2CCC3(CCN(CCOCCOCCOCCOCC#C)CC3)CC2)C1
InChIInChI=1S/C52H78F2N8O6/c1-3-28-65-30-32-67-34-35-68-33-31-66-29-27-59-25-19-51(20-26-59)17-23-58(24-18-51)21-14-48(63)60-38-43(39-60)49(56)62(40(2)55)46-36-44-9-10-45(37-46)61(44)22-13-47(41-7-5-4-6-8-41)57-50(64)42-11-15-52(53,54)16-12-42/h1,4-8,42-45,47,55-56H,9-39H2,2H3/p+1/b55-40+,56-49+,62-46?/t44?,45?,47-/m0/s1
InChIKeyDRLROTQBWLZJHM-DCZSKXRWSA-O
XLogP5.84
TPSA146.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.25
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium?
The IUPAC name of [8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium (CID 176953775) is [8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium.
What is the SMILES notation for [8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium?
The canonical SMILES for [8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium is [H]/N=C(\C)[N+](=C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1)/C(=N/[H])C1CN(C(=O)CCN2CCC3(CCN(CCOCCOCCOCCOCC#C)CC3)CC2)C1.
What is the InChIKey of [8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium?
The InChIKey is DRLROTQBWLZJHM-DCZSKXRWSA-O. The full InChI is InChI=1S/C52H78F2N8O6/c1-3-28-65-30-32-67-34-35-68-33-31-66-29-27-59-25-19-51(20-26-59)17-23-58(24-18-51)21-14-48(63)60-38-43(39-60)49(56)62(40(2)55)46-36-44-9-10-45(37-46)61(44)22-13-47(41-7-5-4-6-8-41)57-50(64)42-11-15-52(53,54)16-12-42/h1,4-8,42-45,47,55-56H,9-39H2,2H3/p+1/b55-40+,56-49+,62-46?/t44?,45?,47-/m0/s1.
What are the key properties of [8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium?
[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium has a molecular weight of 950.25 g/mol, XLogP of 5.84, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-ylidene]-ethanimidoyl-[1-[3-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-3,9-diazaspiro[5.5]undecan-9-yl]propanoyl]azetidine-3-carboximidoyl]azanium is sourced from PubChem (CID 176953775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).