1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C31H38N4O3 — CID 174383295

IUPAC1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESO=C(Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)NC1CC2CCCCC2CC1O
InChIInChI=1S/C31H38N4O3/c36-30-18-22-6-2-1-5-21(22)17-29(30)34-31(37)33-28-12-11-25(26-7-3-4-8-27(26)28)23-9-10-24(32-19-23)20-35-13-15-38-16-14-35/h3-4,7-12,19,21-22,29-30,36H,1-2,5-6,13-18,20H2,(H2,33,34,37)
InChIKeyACAPKNDTZBNJRN-UHFFFAOYSA-N
MW514.67 g/mol
LogP5.19
Rot. Bonds5

About 1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 174383295) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID174383295
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Name1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESO=C(Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)NC1CC2CCCCC2CC1O
InChIInChI=1S/C31H38N4O3/c36-30-18-22-6-2-1-5-21(22)17-29(30)34-31(37)33-28-12-11-25(26-7-3-4-8-27(26)28)23-9-10-24(32-19-23)20-35-13-15-38-16-14-35/h3-4,7-12,19,21-22,29-30,36H,1-2,5-6,13-18,20H2,(H2,33,34,37)
InChIKeyACAPKNDTZBNJRN-UHFFFAOYSA-N
XLogP5.19
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 174383295) is 1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is O=C(Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)NC1CC2CCCCC2CC1O.
What is the InChIKey of 1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is ACAPKNDTZBNJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c36-30-18-22-6-2-1-5-21(22)17-29(30)34-31(37)33-28-12-11-25(26-7-3-4-8-27(26)28)23-9-10-24(32-19-23)20-35-13-15-38-16-14-35/h3-4,7-12,19,21-22,29-30,36H,1-2,5-6,13-18,20H2,(H2,33,34,37).
What are the key properties of 1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 514.67 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 174383295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).