N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide

C37H43N5O6S — CID 10305399

IUPACN-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide
SMILESCOc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1N(C(=O)C1CC1)S(C)(=O)=O
InChIInChI=1S/C37H43N5O6S/c1-37(2,3)26-20-32(34(47-4)33(21-26)42(49(5,45)46)35(43)24-10-11-24)40-36(44)39-31-15-14-28(29-8-6-7-9-30(29)31)25-12-13-27(38-22-25)23-41-16-18-48-19-17-41/h6-9,12-15,20-22,24H,10-11,16-19,23H2,1-5H3,(H2,39,40,44)
InChIKeyOILCTCJRZPYDHT-UHFFFAOYSA-N
MW685.85 g/mol
LogP6.39
Rot. Bonds9

About N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide

N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide (PubChem CID 10305399) has the molecular formula C37H43N5O6S and a molecular weight of 685.85 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide
PubChem CID10305399
Molecular FormulaC37H43N5O6S
Molecular Weight685.85 g/mol
Exact Mass685.29
IUPAC NameN-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide
SMILESCOc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1N(C(=O)C1CC1)S(C)(=O)=O
InChIInChI=1S/C37H43N5O6S/c1-37(2,3)26-20-32(34(47-4)33(21-26)42(49(5,45)46)35(43)24-10-11-24)40-36(44)39-31-15-14-28(29-8-6-7-9-30(29)31)25-12-13-27(38-22-25)23-41-16-18-48-19-17-41/h6-9,12-15,20-22,24H,10-11,16-19,23H2,1-5H3,(H2,39,40,44)
InChIKeyOILCTCJRZPYDHT-UHFFFAOYSA-N
XLogP6.39
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.85
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide with MolForge

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Related Compounds

1-[3-[[acetyl(2-methoxyethyl)amino]-methylsulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 70033065
[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate
CID 10188874
methyl 2-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]acetate
CID 10188833
1-[5-tert-butyl-3-[cyclobuten-1-yl-(3,4-dihydroxypyrrol-1-yl)amino]-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 91318027
1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 23003115
(2-oxo-2-pyrrolidin-1-ylethyl) N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate
CID 20729486
1-[3-[(5-bromothiophen-2-yl)sulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 10123228
1,3-oxazol-5-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate
CID 20729508
1-[2-(4-tert-butylphenyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 10312064
1-[5-tert-butyl-3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 22218048
N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide
CID 142862713
1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 22217837

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide?
The IUPAC name of N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide (CID 10305399) is N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide.
What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide?
The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide is COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1N(C(=O)C1CC1)S(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide?
The InChIKey is OILCTCJRZPYDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O6S/c1-37(2,3)26-20-32(34(47-4)33(21-26)42(49(5,45)46)35(43)24-10-11-24)40-36(44)39-31-15-14-28(29-8-6-7-9-30(29)31)25-12-13-27(38-22-25)23-41-16-18-48-19-17-41/h6-9,12-15,20-22,24H,10-11,16-19,23H2,1-5H3,(H2,39,40,44).
What are the key properties of N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide?
N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide has a molecular weight of 685.85 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-N-methylsulfonylcyclopropanecarboxamide is sourced from PubChem (CID 10305399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).