N-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide

C43H49N7O7S — CID 121255591

IUPACN-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide
SMILESCOc1cc(Nc2cc(Oc3ccc(N(C(N)=O)c4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NC12CCN(CC1)CC2
InChIInChI=1S/C43H49N7O7S/c1-42(2,3)27-23-33(48-58(6,53)54)39(56-5)35(24-27)50(41(44)52)34-13-14-36(31-10-8-7-9-30(31)34)57-29-15-19-45-38(26-29)46-28-11-12-32(37(25-28)55-4)40(51)47-43-16-20-49(21-17-43)22-18-43/h7-15,19,23-26,48H,16-18,20-22H2,1-6H3,(H2,44,52)(H,45,46)(H,47,51)
InChIKeyJCJNJZDSIXXBEX-UHFFFAOYSA-N
MW807.97 g/mol
LogP7.64
Rot. Bonds12

About N-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide

N-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide (PubChem CID 121255591) has the molecular formula C43H49N7O7S and a molecular weight of 807.97 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide
PubChem CID121255591
Molecular FormulaC43H49N7O7S
Molecular Weight807.97 g/mol
Exact Mass807.34
IUPAC NameN-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide
SMILESCOc1cc(Nc2cc(Oc3ccc(N(C(N)=O)c4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NC12CCN(CC1)CC2
InChIInChI=1S/C43H49N7O7S/c1-42(2,3)27-23-33(48-58(6,53)54)39(56-5)35(24-27)50(41(44)52)34-13-14-36(31-10-8-7-9-30(31)34)57-29-15-19-45-38(26-29)46-28-11-12-32(37(25-28)55-4)40(51)47-43-16-20-49(21-17-43)22-18-43/h7-15,19,23-26,48H,16-18,20-22H2,1-6H3,(H2,44,52)(H,45,46)(H,47,51)
InChIKeyJCJNJZDSIXXBEX-UHFFFAOYSA-N
XLogP7.64
TPSA177.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.97
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide with MolForge

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Related Compounds

4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 121255567
4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzamide
CID 121268655
4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide
CID 121255525
4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2,6-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide
CID 121268657
2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate
CID 121255515
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 121255568
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide
CID 121268704
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide
CID 121255293
4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethylamino]-4-oxobutanoic acid
CID 121255402
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide
CID 121255528
(2R)-2-amino-4-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid
CID 121255518
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide
CID 121255406

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide (CID 121255591) is N-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide is COc1cc(Nc2cc(Oc3ccc(N(C(N)=O)c4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NC12CCN(CC1)CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide?
The InChIKey is JCJNJZDSIXXBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N7O7S/c1-42(2,3)27-23-33(48-58(6,53)54)39(56-5)35(24-27)50(41(44)52)34-13-14-36(31-10-8-7-9-30(31)34)57-29-15-19-45-38(26-29)46-28-11-12-32(37(25-28)55-4)40(51)47-43-16-20-49(21-17-43)22-18-43/h7-15,19,23-26,48H,16-18,20-22H2,1-6H3,(H2,44,52)(H,45,46)(H,47,51).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide?
N-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide has a molecular weight of 807.97 g/mol, XLogP of 7.64, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzamide is sourced from PubChem (CID 121255591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).