(2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane

C24H37N5O — CID 15386758

IUPAC(2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane
SMILESc1ccc(COc2ccc(C[C@H]3CNCCNCCNCCNCCN3)cc2)cc1
InChIInChI=1S/C24H37N5O/c1-2-4-22(5-3-1)20-30-24-8-6-21(7-9-24)18-23-19-28-15-14-26-11-10-25-12-13-27-16-17-29-23/h1-9,23,25-29H,10-20H2/t23-/m0/s1
InChIKeyWKTHEZLWPXWWKL-QHCPKHFHSA-N
MW411.59 g/mol
LogP1.14
Rot. Bonds5

About (2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane

(2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane (PubChem CID 15386758) has the molecular formula C24H37N5O and a molecular weight of 411.59 g/mol. Its IUPAC name is (2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane.

Molecular Properties

Compound Name(2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane
PubChem CID15386758
Molecular FormulaC24H37N5O
Molecular Weight411.59 g/mol
Exact Mass411.30
IUPAC Name(2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane
SMILESc1ccc(COc2ccc(C[C@H]3CNCCNCCNCCNCCN3)cc2)cc1
InChIInChI=1S/C24H37N5O/c1-2-4-22(5-3-1)20-30-24-8-6-21(7-9-24)18-23-19-28-15-14-26-11-10-25-12-13-27-16-17-29-23/h1-9,23,25-29H,10-20H2/t23-/m0/s1
InChIKeyWKTHEZLWPXWWKL-QHCPKHFHSA-N
XLogP1.14
TPSA69.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-phenylmethoxyphenyl)methyl]imidazolidine
CID 174965614
(2R,5S)-2,5-bis[(4-phenylmethoxyphenyl)methyl]piperazine
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2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese
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(2S)-2-benzyl-1,4-diazocane
CID 101486734
(2S)-2-(phenoxymethyl)piperazine
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CID 139968432
[4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87722775
(2S)-2-[(4-bromophenyl)methyl]piperazine
CID 69489620
3-(4-phenylmethoxyphenoxy)pyrrolidine;hydrochloride
CID 18357130
2-[(6-methoxynaphthalen-2-yl)methyl]piperazine
CID 116825348
1-[(4-phenylmethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
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(2S)-2-(3-phenylmethoxyphenyl)piperazine;hydrochloride
CID 171193942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane?
The IUPAC name of (2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane (CID 15386758) is (2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane.
What is the SMILES notation for (2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane?
The canonical SMILES for (2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane is c1ccc(COc2ccc(C[C@H]3CNCCNCCNCCNCCN3)cc2)cc1.
What is the InChIKey of (2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane?
The InChIKey is WKTHEZLWPXWWKL-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H37N5O/c1-2-4-22(5-3-1)20-30-24-8-6-21(7-9-24)18-23-19-28-15-14-26-11-10-25-12-13-27-16-17-29-23/h1-9,23,25-29H,10-20H2/t23-/m0/s1.
What are the key properties of (2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane?
(2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane has a molecular weight of 411.59 g/mol, XLogP of 1.14, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane is sourced from PubChem (CID 15386758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).