2-(2-nitrooxyethoxy)ethyl 2-[[2-(3-amino-3-oxopropoxy)-3-methyl-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C41H46ClF2N5O10 — CID 25024416

IUPAC2-(2-nitrooxyethoxy)ethyl 2-[[2-(3-amino-3-oxopropoxy)-3-methyl-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CCC2N3C(=O)OCCOCCO[N+](=O)[O-])C2CC2)ccnc1OCCC(N)=O
InChIInChI=1S/C41H46ClF2N5O10/c1-25-28(14-16-46-39(25)57-18-15-35(45)50)24-47(29-8-9-29)40(51)36-31(23-30-10-13-34(36)48(30)41(52)58-21-19-55-20-22-59-49(53)54)27-6-4-26(5-7-27)3-2-17-56-38-33(44)12-11-32(43)37(38)42/h4-7,11-12,14,16,29-30,34H,2-3,8-10,13,15,17-24H2,1H3,(H2,45,50)
InChIKeyDANPXIYOUQVACH-UHFFFAOYSA-N
MW842.29 g/mol
LogP6.13
Rot. Bonds21

About 2-(2-nitrooxyethoxy)ethyl 2-[[2-(3-amino-3-oxopropoxy)-3-methyl-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

2-(2-nitrooxyethoxy)ethyl 2-[[2-(3-amino-3-oxopropoxy)-3-methyl-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 25024416) has the molecular formula C41H46ClF2N5O10 and a molecular weight of 842.29 g/mol. Its IUPAC name is 2-(2-nitrooxyethoxy)ethyl 2-[[2-(3-amino-3-oxopropoxy)-3-methyl-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name2-(2-nitrooxyethoxy)ethyl 2-[[2-(3-amino-3-oxopropoxy)-3-methyl-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID25024416
Molecular FormulaC41H46ClF2N5O10
Molecular Weight842.29 g/mol
Exact Mass841.29
IUPAC Name2-(2-nitrooxyethoxy)ethyl 2-[[2-(3-amino-3-oxopropoxy)-3-methyl-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CCC2N3C(=O)OCCOCCO[N+](=O)[O-])C2CC2)ccnc1OCCC(N)=O
InChIInChI=1S/C41H46ClF2N5O10/c1-25-28(14-16-46-39(25)57-18-15-35(45)50)24-47(29-8-9-29)40(51)36-31(23-30-10-13-34(36)48(30)41(52)58-21-19-55-20-22-59-49(53)54)27-6-4-26(5-7-27)3-2-17-56-38-33(44)12-11-32(43)37(38)42/h4-7,11-12,14,16,29-30,34H,2-3,8-10,13,15,17-24H2,1H3,(H2,45,50)
InChIKeyDANPXIYOUQVACH-UHFFFAOYSA-N
XLogP6.13
TPSA185.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.29
LogP ≤ 56.13
H-Bond Donors ≤ 51
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': 'nitro_group', '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 2-(2-nitrooxyethoxy)ethyl 2-[[2-(3-amino-3-oxopropoxy)-3-methyl-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 2-(2-nitrooxyethoxy)ethyl 2-[[2-(3-amino-3-oxopropoxy)-3-methyl-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 25024416) is 2-(2-nitrooxyethoxy)ethyl 2-[[2-(3-amino-3-oxopropoxy)-3-methyl-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 2-(2-nitrooxyethoxy)ethyl 2-[[2-(3-amino-3-oxopropoxy)-3-methyl-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 2-(2-nitrooxyethoxy)ethyl 2-[[2-(3-amino-3-oxopropoxy)-3-methyl-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CCC2N3C(=O)OCCOCCO[N+](=O)[O-])C2CC2)ccnc1OCCC(N)=O.
What is the InChIKey of 2-(2-nitrooxyethoxy)ethyl 2-[[2-(3-amino-3-oxopropoxy)-3-methyl-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is DANPXIYOUQVACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClF2N5O10/c1-25-28(14-16-46-39(25)57-18-15-35(45)50)24-47(29-8-9-29)40(51)36-31(23-30-10-13-34(36)48(30)41(52)58-21-19-55-20-22-59-49(53)54)27-6-4-26(5-7-27)3-2-17-56-38-33(44)12-11-32(43)37(38)42/h4-7,11-12,14,16,29-30,34H,2-3,8-10,13,15,17-24H2,1H3,(H2,45,50).
What are the key properties of 2-(2-nitrooxyethoxy)ethyl 2-[[2-(3-amino-3-oxopropoxy)-3-methyl-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
2-(2-nitrooxyethoxy)ethyl 2-[[2-(3-amino-3-oxopropoxy)-3-methyl-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 842.29 g/mol, XLogP of 6.13, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethoxy)ethyl 2-[[2-(3-amino-3-oxopropoxy)-3-methyl-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 25024416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).