1-(2,3-dihydro-1H-inden-5-yl)-3-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea

C27H33N5O2 — CID 70198575

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-3-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea
SMILESC[C@@H]1CCC[C@H](C)N1C1=NC(NC(=O)Nc2ccc3c(c2)CCC3)C(=O)N(C)c2ccccc21
InChIInChI=1S/C27H33N5O2/c1-17-8-6-9-18(2)32(17)25-22-12-4-5-13-23(22)31(3)26(33)24(29-25)30-27(34)28-21-15-14-19-10-7-11-20(19)16-21/h4-5,12-18,24H,6-11H2,1-3H3,(H2,28,30,34)/t17-,18+,24?
InChIKeyUKNFGOWHWPASNF-QLCVBSLISA-N
MW459.59 g/mol
LogP4.31
Rot. Bonds2

About 1-(2,3-dihydro-1H-inden-5-yl)-3-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea

1-(2,3-dihydro-1H-inden-5-yl)-3-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 70198575) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-3-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-3-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID70198575
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-3-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea
SMILESC[C@@H]1CCC[C@H](C)N1C1=NC(NC(=O)Nc2ccc3c(c2)CCC3)C(=O)N(C)c2ccccc21
InChIInChI=1S/C27H33N5O2/c1-17-8-6-9-18(2)32(17)25-22-12-4-5-13-23(22)31(3)26(33)24(29-25)30-27(34)28-21-15-14-19-10-7-11-20(19)16-21/h4-5,12-18,24H,6-11H2,1-3H3,(H2,28,30,34)/t17-,18+,24?
InChIKeyUKNFGOWHWPASNF-QLCVBSLISA-N
XLogP4.31
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-3-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-3-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea (CID 70198575) is 1-(2,3-dihydro-1H-inden-5-yl)-3-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-3-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-3-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea is C[C@@H]1CCC[C@H](C)N1C1=NC(NC(=O)Nc2ccc3c(c2)CCC3)C(=O)N(C)c2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-3-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is UKNFGOWHWPASNF-QLCVBSLISA-N. The full InChI is InChI=1S/C27H33N5O2/c1-17-8-6-9-18(2)32(17)25-22-12-4-5-13-23(22)31(3)26(33)24(29-25)30-27(34)28-21-15-14-19-10-7-11-20(19)16-21/h4-5,12-18,24H,6-11H2,1-3H3,(H2,28,30,34)/t17-,18+,24?.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-3-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea?
1-(2,3-dihydro-1H-inden-5-yl)-3-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 459.59 g/mol, XLogP of 4.31, 2 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-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 70198575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).