1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea

C29H36N4O4 — CID 46103273

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
SMILESO=C(Nc1ccc2c(c1)CCC2)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C29H36N4O4/c34-27(33-15-17-37-18-16-33)23-11-13-32(14-12-23)28(35)26(19-21-5-2-1-3-6-21)31-29(36)30-25-10-9-22-7-4-8-24(22)20-25/h1-3,5-6,9-10,20,23,26H,4,7-8,11-19H2,(H2,30,31,36)/t26-/m0/s1
InChIKeyNGGUQISNCDCIJQ-SANMLTNESA-N
MW504.63 g/mol
LogP3.01
Rot. Bonds6

About 1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea

1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea (PubChem CID 46103273) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
PubChem CID46103273
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
SMILESO=C(Nc1ccc2c(c1)CCC2)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C29H36N4O4/c34-27(33-15-17-37-18-16-33)23-11-13-32(14-12-23)28(35)26(19-21-5-2-1-3-6-21)31-29(36)30-25-10-9-22-7-4-8-24(22)20-25/h1-3,5-6,9-10,20,23,26H,4,7-8,11-19H2,(H2,30,31,36)/t26-/m0/s1
InChIKeyNGGUQISNCDCIJQ-SANMLTNESA-N
XLogP3.01
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 46103317
1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea
CID 156611951
N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 110347212
N-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
CID 46103296
N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 41037360
1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea
CID 42703100
2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42707531
N-[(2R)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 9117695
N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,2-diphenylacetamide
CID 40927553
1-(2-bromophenyl)-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea
CID 42703097
3,4-difluoro-N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]benzamide
CID 110347258
N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)-2-phenylacetamide
CID 42696444

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea (CID 46103273) is 1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea is O=C(Nc1ccc2c(c1)CCC2)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2CCOCC2)CC1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?
The InChIKey is NGGUQISNCDCIJQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H36N4O4/c34-27(33-15-17-37-18-16-33)23-11-13-32(14-12-23)28(35)26(19-21-5-2-1-3-6-21)31-29(36)30-25-10-9-22-7-4-8-24(22)20-25/h1-3,5-6,9-10,20,23,26H,4,7-8,11-19H2,(H2,30,31,36)/t26-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?
1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea has a molecular weight of 504.63 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 46103273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).