tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate

C47H59N7O4 — CID 66587567

IUPACtert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate
SMILESCN(CCN1CCCN(C(=O)OC(C)(C)C)CC1)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C47H59N7O4/c1-47(2,3)58-46(57)54-26-12-23-52(29-30-54)28-27-51(4)37-16-10-15-35(31-37)44(55)50-42-20-19-38(53-24-8-5-9-25-53)33-40(42)43-32-36(21-22-48-43)45(56)49-41-18-11-14-34-13-6-7-17-39(34)41/h6-7,10,13,15-17,19-22,31-33,41H,5,8-9,11-12,14,18,23-30H2,1-4H3,(H,49,56)(H,50,55)
InChIKeyOBGRHPQQUNISEI-UHFFFAOYSA-N
MW786.03 g/mol
LogP8.18
Rot. Bonds10

About tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate (PubChem CID 66587567) has the molecular formula C47H59N7O4 and a molecular weight of 786.03 g/mol. Its IUPAC name is tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate
PubChem CID66587567
Molecular FormulaC47H59N7O4
Molecular Weight786.03 g/mol
Exact Mass785.46
IUPAC Nametert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate
SMILESCN(CCN1CCCN(C(=O)OC(C)(C)C)CC1)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C47H59N7O4/c1-47(2,3)58-46(57)54-26-12-23-52(29-30-54)28-27-51(4)37-16-10-15-35(31-37)44(55)50-42-20-19-38(53-24-8-5-9-25-53)33-40(42)43-32-36(21-22-48-43)45(56)49-41-18-11-14-34-13-6-7-17-39(34)41/h6-7,10,13,15-17,19-22,31-33,41H,5,8-9,11-12,14,18,23-30H2,1-4H3,(H,49,56)(H,50,55)
InChIKeyOBGRHPQQUNISEI-UHFFFAOYSA-N
XLogP8.18
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.03
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate (CID 66587567) is tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate is CN(CCN1CCCN(C(=O)OC(C)(C)C)CC1)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1.
What is the InChIKey of tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate?
The InChIKey is OBGRHPQQUNISEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N7O4/c1-47(2,3)58-46(57)54-26-12-23-52(29-30-54)28-27-51(4)37-16-10-15-35(31-37)44(55)50-42-20-19-38(53-24-8-5-9-25-53)33-40(42)43-32-36(21-22-48-43)45(56)49-41-18-11-14-34-13-6-7-17-39(34)41/h6-7,10,13,15-17,19-22,31-33,41H,5,8-9,11-12,14,18,23-30H2,1-4H3,(H,49,56)(H,50,55).
What are the key properties of tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate has a molecular weight of 786.03 g/mol, XLogP of 8.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 66587567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).