(4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one

C26H32ClN3O2 — CID 155989214

IUPAC(4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2cccc(Cl)c2)C[C@@H](OCC2CC2)C[C@]12CCCN(Cc1ccccn1)C2
InChIInChI=1S/C26H32ClN3O2/c27-22-6-3-5-21(13-22)15-30-17-24(32-18-20-8-9-20)14-26(25(30)31)10-4-12-29(19-26)16-23-7-1-2-11-28-23/h1-3,5-7,11,13,20,24H,4,8-10,12,14-19H2/t24-,26-/m0/s1
InChIKeyIZEHEWPTZDOBBC-AHWVRZQESA-N
MW454.01 g/mol
LogP4.54
Rot. Bonds7

About (4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one

(4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 155989214) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is (4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID155989214
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC Name(4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2cccc(Cl)c2)C[C@@H](OCC2CC2)C[C@]12CCCN(Cc1ccccn1)C2
InChIInChI=1S/C26H32ClN3O2/c27-22-6-3-5-21(13-22)15-30-17-24(32-18-20-8-9-20)14-26(25(30)31)10-4-12-29(19-26)16-23-7-1-2-11-28-23/h1-3,5-7,11,13,20,24H,4,8-10,12,14-19H2/t24-,26-/m0/s1
InChIKeyIZEHEWPTZDOBBC-AHWVRZQESA-N
XLogP4.54
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.01
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one (CID 155989214) is (4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one is O=C1N(Cc2cccc(Cl)c2)C[C@@H](OCC2CC2)C[C@]12CCCN(Cc1ccccn1)C2.
What is the InChIKey of (4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is IZEHEWPTZDOBBC-AHWVRZQESA-N. The full InChI is InChI=1S/C26H32ClN3O2/c27-22-6-3-5-21(13-22)15-30-17-24(32-18-20-8-9-20)14-26(25(30)31)10-4-12-29(19-26)16-23-7-1-2-11-28-23/h1-3,5-7,11,13,20,24H,4,8-10,12,14-19H2/t24-,26-/m0/s1.
What are the key properties of (4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one?
(4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 454.01 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-2-[(3-chlorophenyl)methyl]-4-(cyclopropylmethoxy)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 155989214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).