N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-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

C68H79N9O6 — CID 91422367

IUPACN-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-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
SMILESCCC(=O)Nc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1OC.COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCCCC3)nc2)c2ccccc12
InChIInChI=1S/C35H41N5O4.C33H38N4O2/c1-6-32(41)37-30-19-24(35(2,3)4)20-31(33(30)43-5)39-34(42)38-29-14-13-26(27-9-7-8-10-28(27)29)23-11-12-25(36-21-23)22-40-15-17-44-18-16-40;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/h7-14,19-21H,6,15-18,22H2,1-5H3,(H,37,41)(H2,38,39,42);6-7,10-17,20-21H,5,8-9,18-19,22H2,1-4H3,(H2,35,36,38)
InChIKeyVPFNASLRHIIXEA-UHFFFAOYSA-N
MW1118.44 g/mol
LogP14.87
Rot. Bonds14

About N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-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-(morpholin-4-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 (PubChem CID 91422367) has the molecular formula C68H79N9O6 and a molecular weight of 1118.44 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]propanamide;1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound NameN-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-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
PubChem CID91422367
Molecular FormulaC68H79N9O6
Molecular Weight1118.44 g/mol
Exact Mass1117.62
IUPAC NameN-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-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
SMILESCCC(=O)Nc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1OC.COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCCCC3)nc2)c2ccccc12
InChIInChI=1S/C35H41N5O4.C33H38N4O2/c1-6-32(41)37-30-19-24(35(2,3)4)20-31(33(30)43-5)39-34(42)38-29-14-13-26(27-9-7-8-10-28(27)29)23-11-12-25(36-21-23)22-40-15-17-44-18-16-40;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/h7-14,19-21H,6,15-18,22H2,1-5H3,(H,37,41)(H2,38,39,42);6-7,10-17,20-21H,5,8-9,18-19,22H2,1-4H3,(H2,35,36,38)
InChIKeyVPFNASLRHIIXEA-UHFFFAOYSA-N
XLogP14.87
TPSA171.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.44
LogP ≤ 514.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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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]propanamide;1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-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 (CID 91422367) is N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-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.
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]propanamide;1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-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 is CCC(=O)Nc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1OC.COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCCCC3)nc2)c2ccccc12.
What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-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?
The InChIKey is VPFNASLRHIIXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4.C33H38N4O2/c1-6-32(41)37-30-19-24(35(2,3)4)20-31(33(30)43-5)39-34(42)38-29-14-13-26(27-9-7-8-10-28(27)29)23-11-12-25(36-21-23)22-40-15-17-44-18-16-40;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/h7-14,19-21H,6,15-18,22H2,1-5H3,(H,37,41)(H2,38,39,42);6-7,10-17,20-21H,5,8-9,18-19,22H2,1-4H3,(H2,35,36,38).
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]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-(morpholin-4-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 has a molecular weight of 1118.44 g/mol, XLogP of 14.87, 14 rotatable bonds, 5 hydrogen bond donors, and 10 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]propanamide;1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(piperidin-1-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 91422367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).