1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide

C69H81N9O5 — CID 158417973

IUPAC1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide
SMILESCCC(=O)Nc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCCCC4)nc3)c3ccccc23)c1OC.COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCCCC3)nc2)c2ccccc12
InChIInChI=1S/C36H43N5O3.C33H38N4O2/c1-6-33(42)38-31-20-25(36(2,3)4)21-32(34(31)44-5)40-35(43)39-30-17-16-27(28-12-8-9-13-29(28)30)24-14-15-26(37-22-24)23-41-18-10-7-11-19-41;1-33(2,3)24-13-17-31(39-4)30(20-24)36-32(38)35-29-16-15-26(27-10-6-7-11-28(27)29)23-12-14-25(34-21-23)22-37-18-8-5-9-19-37/h8-9,12-17,20-22H,6-7,10-11,18-19,23H2,1-5H3,(H,38,42)(H2,39,40,43);6-7,10-17,20-21H,5,8-9,18-19,22H2,1-4H3,(H2,35,36,38)
InChIKeyHADDVADEOVTYEU-UHFFFAOYSA-N
MW1116.46 g/mol
LogP16.02
Rot. Bonds14

About 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide (PubChem CID 158417973) has the molecular formula C69H81N9O5 and a molecular weight of 1116.46 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide
PubChem CID158417973
Molecular FormulaC69H81N9O5
Molecular Weight1116.46 g/mol
Exact Mass1115.64
IUPAC Name1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide
SMILESCCC(=O)Nc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCCCC4)nc3)c3ccccc23)c1OC.COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCCCC3)nc2)c2ccccc12
InChIInChI=1S/C36H43N5O3.C33H38N4O2/c1-6-33(42)38-31-20-25(36(2,3)4)21-32(34(31)44-5)40-35(43)39-30-17-16-27(28-12-8-9-13-29(28)30)24-14-15-26(37-22-24)23-41-18-10-7-11-19-41;1-33(2,3)24-13-17-31(39-4)30(20-24)36-32(38)35-29-16-15-26(27-10-6-7-11-28(27)29)23-12-14-25(34-21-23)22-37-18-8-5-9-19-37/h8-9,12-17,20-22H,6-7,10-11,18-19,23H2,1-5H3,(H,38,42)(H2,39,40,43);6-7,10-17,20-21H,5,8-9,18-19,22H2,1-4H3,(H2,35,36,38)
InChIKeyHADDVADEOVTYEU-UHFFFAOYSA-N
XLogP16.02
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.46
LogP ≤ 516.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide?
The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide (CID 158417973) is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide.
What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide?
The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide is CCC(=O)Nc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCCCC4)nc3)c3ccccc23)c1OC.COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCCCC3)nc2)c2ccccc12.
What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide?
The InChIKey is HADDVADEOVTYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O3.C33H38N4O2/c1-6-33(42)38-31-20-25(36(2,3)4)21-32(34(31)44-5)40-35(43)39-30-17-16-27(28-12-8-9-13-29(28)30)24-14-15-26(37-22-24)23-41-18-10-7-11-19-41;1-33(2,3)24-13-17-31(39-4)30(20-24)36-32(38)35-29-16-15-26(27-10-6-7-11-28(27)29)23-12-14-25(34-21-23)22-37-18-8-5-9-19-37/h8-9,12-17,20-22H,6-7,10-11,18-19,23H2,1-5H3,(H,38,42)(H2,39,40,43);6-7,10-17,20-21H,5,8-9,18-19,22H2,1-4H3,(H2,35,36,38).
What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide?
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide has a molecular weight of 1116.46 g/mol, XLogP of 16.02, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea;N-[5-tert-butyl-2-methoxy-3-[[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]propanamide is sourced from PubChem (CID 158417973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).