1-[5-tert-butyl-3-(carbamoylamino)-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C33H38N6O4 — CID 44591554

IUPAC1-[5-tert-butyl-3-(carbamoylamino)-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCOc1c(NC(N)=O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
InChIInChI=1S/C33H38N6O4/c1-33(2,3)22-17-28(36-31(34)40)30(42-4)29(18-22)38-32(41)37-27-12-11-24(25-7-5-6-8-26(25)27)21-9-10-23(35-19-21)20-39-13-15-43-16-14-39/h5-12,17-19H,13-16,20H2,1-4H3,(H3,34,36,40)(H2,37,38,41)
InChIKeyHBXGKLUVQXEQQH-UHFFFAOYSA-N
MW582.71 g/mol
LogP6.17
Rot. Bonds7

About 1-[5-tert-butyl-3-(carbamoylamino)-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-[5-tert-butyl-3-(carbamoylamino)-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 44591554) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(carbamoylamino)-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(carbamoylamino)-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID44591554
Molecular FormulaC33H38N6O4
Molecular Weight582.71 g/mol
Exact Mass582.30
IUPAC Name1-[5-tert-butyl-3-(carbamoylamino)-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCOc1c(NC(N)=O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
InChIInChI=1S/C33H38N6O4/c1-33(2,3)22-17-28(36-31(34)40)30(42-4)29(18-22)38-32(41)37-27-12-11-24(25-7-5-6-8-26(25)27)21-9-10-23(35-19-21)20-39-13-15-43-16-14-39/h5-12,17-19H,13-16,20H2,1-4H3,(H3,34,36,40)(H2,37,38,41)
InChIKeyHBXGKLUVQXEQQH-UHFFFAOYSA-N
XLogP6.17
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(carbamoylamino)-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(carbamoylamino)-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 44591554) is 1-[5-tert-butyl-3-(carbamoylamino)-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(carbamoylamino)-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(carbamoylamino)-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is COc1c(NC(N)=O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.
What is the InChIKey of 1-[5-tert-butyl-3-(carbamoylamino)-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is HBXGKLUVQXEQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O4/c1-33(2,3)22-17-28(36-31(34)40)30(42-4)29(18-22)38-32(41)37-27-12-11-24(25-7-5-6-8-26(25)27)21-9-10-23(35-19-21)20-39-13-15-43-16-14-39/h5-12,17-19H,13-16,20H2,1-4H3,(H3,34,36,40)(H2,37,38,41).
What are the key properties of 1-[5-tert-butyl-3-(carbamoylamino)-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-[5-tert-butyl-3-(carbamoylamino)-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 582.71 g/mol, XLogP of 6.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(carbamoylamino)-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 44591554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).