1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide

C41H45N5O5 — CID 77149246

IUPAC1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
SMILESCN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(OC3CCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C41H45N5O5/c1-45(19-20-46-21-23-50-24-22-46)41(49)31-10-4-9-29(25-31)39(47)44-37-16-15-33(51-32-11-6-12-32)27-35(37)38-26-30(17-18-42-38)40(48)43-36-14-5-8-28-7-2-3-13-34(28)36/h2-4,7,9-10,13,15-18,25-27,32,36H,5-6,8,11-12,14,19-24H2,1H3,(H,43,48)(H,44,47)
InChIKeyCKPHPVOQZVVQAF-UHFFFAOYSA-N
MW687.84 g/mol
LogP6.14
Rot. Bonds11

About 1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide

1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (PubChem CID 77149246) has the molecular formula C41H45N5O5 and a molecular weight of 687.84 g/mol. Its IUPAC name is 1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
PubChem CID77149246
Molecular FormulaC41H45N5O5
Molecular Weight687.84 g/mol
Exact Mass687.34
IUPAC Name1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
SMILESCN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(OC3CCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C41H45N5O5/c1-45(19-20-46-21-23-50-24-22-46)41(49)31-10-4-9-29(25-31)39(47)44-37-16-15-33(51-32-11-6-12-32)27-35(37)38-26-30(17-18-42-38)40(48)43-36-14-5-8-28-7-2-3-13-34(28)36/h2-4,7,9-10,13,15-18,25-27,32,36H,5-6,8,11-12,14,19-24H2,1H3,(H,43,48)(H,44,47)
InChIKeyCKPHPVOQZVVQAF-UHFFFAOYSA-N
XLogP6.14
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (CID 77149246) is 1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is CN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(OC3CCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1.
What is the InChIKey of 1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The InChIKey is CKPHPVOQZVVQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N5O5/c1-45(19-20-46-21-23-50-24-22-46)41(49)31-10-4-9-29(25-31)39(47)44-37-16-15-33(51-32-11-6-12-32)27-35(37)38-26-30(17-18-42-38)40(48)43-36-14-5-8-28-7-2-3-13-34(28)36/h2-4,7,9-10,13,15-18,25-27,32,36H,5-6,8,11-12,14,19-24H2,1H3,(H,43,48)(H,44,47).
What are the key properties of 1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide has a molecular weight of 687.84 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-cyclobutyloxy-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 77149246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).