(1S)-1-[4-[[(5R)-5-[[[4-[hydroxy(methoxy)methyl]-3-pyridinyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-methylamino]phenyl]ethanol

C27H33N3O3 — CID 126657164

IUPAC(1S)-1-[4-[[(5R)-5-[[[4-[hydroxy(methoxy)methyl]-3-pyridinyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-methylamino]phenyl]ethanol
SMILESCOC(O)c1ccncc1NC[C@@H]1CCCc2cc(N(C)c3ccc([C@H](C)O)cc3)ccc21
InChIInChI=1S/C27H33N3O3/c1-18(31)19-7-9-22(10-8-19)30(2)23-11-12-24-20(15-23)5-4-6-21(24)16-29-26-17-28-14-13-25(26)27(32)33-3/h7-15,17-18,21,27,29,31-32H,4-6,16H2,1-3H3/t18-,21-,27?/m0/s1
InChIKeyMCXFCEPFNSOBOB-HGGUUOBUSA-N
MW447.58 g/mol
LogP5.07
Rot. Bonds8

About (1S)-1-[4-[[(5R)-5-[[[4-[hydroxy(methoxy)methyl]-3-pyridinyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-methylamino]phenyl]ethanol

(1S)-1-[4-[[(5R)-5-[[[4-[hydroxy(methoxy)methyl]-3-pyridinyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-methylamino]phenyl]ethanol (PubChem CID 126657164) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is (1S)-1-[4-[[(5R)-5-[[[4-[hydroxy(methoxy)methyl]-3-pyridinyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-methylamino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[[(5R)-5-[[[4-[hydroxy(methoxy)methyl]-3-pyridinyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-methylamino]phenyl]ethanol
PubChem CID126657164
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name(1S)-1-[4-[[(5R)-5-[[[4-[hydroxy(methoxy)methyl]-3-pyridinyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-methylamino]phenyl]ethanol
SMILESCOC(O)c1ccncc1NC[C@@H]1CCCc2cc(N(C)c3ccc([C@H](C)O)cc3)ccc21
InChIInChI=1S/C27H33N3O3/c1-18(31)19-7-9-22(10-8-19)30(2)23-11-12-24-20(15-23)5-4-6-21(24)16-29-26-17-28-14-13-25(26)27(32)33-3/h7-15,17-18,21,27,29,31-32H,4-6,16H2,1-3H3/t18-,21-,27?/m0/s1
InChIKeyMCXFCEPFNSOBOB-HGGUUOBUSA-N
XLogP5.07
TPSA77.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[[(5R)-5-[[[4-[hydroxy(methoxy)methyl]-3-pyridinyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-methylamino]phenyl]ethanol?
The IUPAC name of (1S)-1-[4-[[(5R)-5-[[[4-[hydroxy(methoxy)methyl]-3-pyridinyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-methylamino]phenyl]ethanol (CID 126657164) is (1S)-1-[4-[[(5R)-5-[[[4-[hydroxy(methoxy)methyl]-3-pyridinyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-methylamino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[[(5R)-5-[[[4-[hydroxy(methoxy)methyl]-3-pyridinyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-methylamino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[[(5R)-5-[[[4-[hydroxy(methoxy)methyl]-3-pyridinyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-methylamino]phenyl]ethanol is COC(O)c1ccncc1NC[C@@H]1CCCc2cc(N(C)c3ccc([C@H](C)O)cc3)ccc21.
What is the InChIKey of (1S)-1-[4-[[(5R)-5-[[[4-[hydroxy(methoxy)methyl]-3-pyridinyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-methylamino]phenyl]ethanol?
The InChIKey is MCXFCEPFNSOBOB-HGGUUOBUSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-18(31)19-7-9-22(10-8-19)30(2)23-11-12-24-20(15-23)5-4-6-21(24)16-29-26-17-28-14-13-25(26)27(32)33-3/h7-15,17-18,21,27,29,31-32H,4-6,16H2,1-3H3/t18-,21-,27?/m0/s1.
What are the key properties of (1S)-1-[4-[[(5R)-5-[[[4-[hydroxy(methoxy)methyl]-3-pyridinyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-methylamino]phenyl]ethanol?
(1S)-1-[4-[[(5R)-5-[[[4-[hydroxy(methoxy)methyl]-3-pyridinyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-methylamino]phenyl]ethanol has a molecular weight of 447.58 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[[(5R)-5-[[[4-[hydroxy(methoxy)methyl]-3-pyridinyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-methylamino]phenyl]ethanol is sourced from PubChem (CID 126657164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).