1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea

C19H28N4O5 — CID 162796480

IUPAC1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H]2[C@H](O)[C@H](N3CCN(C)CC3)[C@@H]3OC[C@@H]2O3)cc1
InChIInChI=1S/C19H28N4O5/c1-22-7-9-23(10-8-22)16-17(24)15(14-11-27-18(16)28-14)21-19(25)20-12-3-5-13(26-2)6-4-12/h3-6,14-18,24H,7-11H2,1-2H3,(H2,20,21,25)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyVHCMTQOGZIGSED-FLXSYLCISA-N
MW392.46 g/mol
LogP-0.08
Rot. Bonds4

About 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea

1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea (PubChem CID 162796480) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
PubChem CID162796480
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H]2[C@H](O)[C@H](N3CCN(C)CC3)[C@@H]3OC[C@@H]2O3)cc1
InChIInChI=1S/C19H28N4O5/c1-22-7-9-23(10-8-22)16-17(24)15(14-11-27-18(16)28-14)21-19(25)20-12-3-5-13(26-2)6-4-12/h3-6,14-18,24H,7-11H2,1-2H3,(H2,20,21,25)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyVHCMTQOGZIGSED-FLXSYLCISA-N
XLogP-0.08
TPSA95.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea with MolForge

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Related Compounds

1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 163148720
1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 74419542
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314824
methyl 1-[3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxylate
CID 74577127
methyl 1-[(1R,2S,3S,4S,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxylate
CID 162796696
1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 162797093
1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 25314629
1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 162828920
1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 74419404
(1S,2S,3S,4R,5R)-2-[(4-methoxyphenyl)methylamino]-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338224
1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 162796084
1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea
CID 74442655

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea (CID 162796480) is 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N[C@H]2[C@H](O)[C@H](N3CCN(C)CC3)[C@@H]3OC[C@@H]2O3)cc1.
What is the InChIKey of 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is VHCMTQOGZIGSED-FLXSYLCISA-N. The full InChI is InChI=1S/C19H28N4O5/c1-22-7-9-23(10-8-22)16-17(24)15(14-11-27-18(16)28-14)21-19(25)20-12-3-5-13(26-2)6-4-12/h3-6,14-18,24H,7-11H2,1-2H3,(H2,20,21,25)/t14-,15+,16-,17-,18+/m0/s1.
What are the key properties of 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea?
1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 392.46 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 162796480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).