4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methoxy-3-methyl-4-pyridinyl)methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C40H49ClF2N4O9 — CID 89046175

IUPAC4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methoxy-3-methyl-4-pyridinyl)methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1nccc(CN(C(=O)C2(C)C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3COCC2N3C(=O)OCCCCON(O)O)C2CC2)c1C
InChIInChI=1S/C40H49ClF2N4O9/c1-25-28(16-17-44-37(25)52-3)22-45(29-12-13-29)38(48)40(2)31(21-30-23-53-24-34(40)46(30)39(49)55-18-4-5-20-56-47(50)51)27-10-8-26(9-11-27)7-6-19-54-36-33(43)15-14-32(42)35(36)41/h8-11,14-17,29-31,34,50-51H,4-7,12-13,18-24H2,1-3H3
InChIKeyZRKIKAMEIKMURC-UHFFFAOYSA-N
MW803.30 g/mol
LogP7.02
Rot. Bonds17

About 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methoxy-3-methyl-4-pyridinyl)methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methoxy-3-methyl-4-pyridinyl)methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 89046175) has the molecular formula C40H49ClF2N4O9 and a molecular weight of 803.30 g/mol. Its IUPAC name is 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methoxy-3-methyl-4-pyridinyl)methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methoxy-3-methyl-4-pyridinyl)methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID89046175
Molecular FormulaC40H49ClF2N4O9
Molecular Weight803.30 g/mol
Exact Mass802.32
IUPAC Name4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methoxy-3-methyl-4-pyridinyl)methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1nccc(CN(C(=O)C2(C)C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3COCC2N3C(=O)OCCCCON(O)O)C2CC2)c1C
InChIInChI=1S/C40H49ClF2N4O9/c1-25-28(16-17-44-37(25)52-3)22-45(29-12-13-29)38(48)40(2)31(21-30-23-53-24-34(40)46(30)39(49)55-18-4-5-20-56-47(50)51)27-10-8-26(9-11-27)7-6-19-54-36-33(43)15-14-32(42)35(36)41/h8-11,14-17,29-31,34,50-51H,4-7,12-13,18-24H2,1-3H3
InChIKeyZRKIKAMEIKMURC-UHFFFAOYSA-N
XLogP7.02
TPSA143.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.30
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methoxy-3-methyl-4-pyridinyl)methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methoxy-3-methyl-4-pyridinyl)methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 89046175) is 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methoxy-3-methyl-4-pyridinyl)methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methoxy-3-methyl-4-pyridinyl)methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methoxy-3-methyl-4-pyridinyl)methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1nccc(CN(C(=O)C2(C)C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3COCC2N3C(=O)OCCCCON(O)O)C2CC2)c1C.
What is the InChIKey of 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methoxy-3-methyl-4-pyridinyl)methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ZRKIKAMEIKMURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49ClF2N4O9/c1-25-28(16-17-44-37(25)52-3)22-45(29-12-13-29)38(48)40(2)31(21-30-23-53-24-34(40)46(30)39(49)55-18-4-5-20-56-47(50)51)27-10-8-26(9-11-27)7-6-19-54-36-33(43)15-14-32(42)35(36)41/h8-11,14-17,29-31,34,50-51H,4-7,12-13,18-24H2,1-3H3.
What are the key properties of 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methoxy-3-methyl-4-pyridinyl)methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methoxy-3-methyl-4-pyridinyl)methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 803.30 g/mol, XLogP of 7.02, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihydroxyamino)oxybutyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methoxy-3-methyl-4-pyridinyl)methyl]carbamoyl]-6-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 89046175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).