(2S)-1-(9H-carbazol-4-yloxy)-3-(1-piperidin-4-ylhexadecylamino)propan-2-ol

C36H57N3O2 — CID 70001402

IUPAC(2S)-1-(9H-carbazol-4-yloxy)-3-(1-piperidin-4-ylhexadecylamino)propan-2-ol
SMILESCCCCCCCCCCCCCCCC(NC[C@H](O)COc1cccc2[nH]c3ccccc3c12)C1CCNCC1
InChIInChI=1S/C36H57N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-32(29-23-25-37-26-24-29)38-27-30(40)28-41-35-22-17-21-34-36(35)31-18-15-16-20-33(31)39-34/h15-18,20-22,29-30,32,37-40H,2-14,19,23-28H2,1H3/t30-,32?/m0/s1
InChIKeyZGRDATDAWZZPIL-TZYYSAMKSA-N
MW563.87 g/mol
LogP8.50
Rot. Bonds21

About (2S)-1-(9H-carbazol-4-yloxy)-3-(1-piperidin-4-ylhexadecylamino)propan-2-ol

(2S)-1-(9H-carbazol-4-yloxy)-3-(1-piperidin-4-ylhexadecylamino)propan-2-ol (PubChem CID 70001402) has the molecular formula C36H57N3O2 and a molecular weight of 563.87 g/mol. Its IUPAC name is (2S)-1-(9H-carbazol-4-yloxy)-3-(1-piperidin-4-ylhexadecylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(9H-carbazol-4-yloxy)-3-(1-piperidin-4-ylhexadecylamino)propan-2-ol
PubChem CID70001402
Molecular FormulaC36H57N3O2
Molecular Weight563.87 g/mol
Exact Mass563.45
IUPAC Name(2S)-1-(9H-carbazol-4-yloxy)-3-(1-piperidin-4-ylhexadecylamino)propan-2-ol
SMILESCCCCCCCCCCCCCCCC(NC[C@H](O)COc1cccc2[nH]c3ccccc3c12)C1CCNCC1
InChIInChI=1S/C36H57N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-32(29-23-25-37-26-24-29)38-27-30(40)28-41-35-22-17-21-34-36(35)31-18-15-16-20-33(31)39-34/h15-18,20-22,29-30,32,37-40H,2-14,19,23-28H2,1H3/t30-,32?/m0/s1
InChIKeyZGRDATDAWZZPIL-TZYYSAMKSA-N
XLogP8.50
TPSA69.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.87
LogP ≤ 58.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(9H-carbazol-4-yloxy)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)propan-2-ol;hydrochloride
CID 162640454
(2R)-1-(9H-carbazol-4-yloxy)butan-2-ol
CID 58878130
1,3-bis(9H-carbazol-4-yloxy)propan-2-ol
CID 71314054
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CID 2585
4-[(2S)-2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-3-hydroxypropyl]phenol
CID 70034270
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;hydrochloride
CID 11419372
1,3-benzodioxol-5-yl-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]piperidin-3-yl]methanone
CID 69112784
1-naphthalen-1-yloxyundecan-2-ol
CID 2793899
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;propan-2-ol;hydrobromide
CID 11376246
3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine
CID 157267865
1-(9H-carbazol-4-yloxy)-3-[2-(6-methoxycyclohexa-1,5-dien-1-yl)oxyethylamino]propan-2-ol
CID 163589000
1-(9H-carbazol-4-yloxy)-1-(piperidin-4-ylamino)propan-2-ol
CID 69126039

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(9H-carbazol-4-yloxy)-3-(1-piperidin-4-ylhexadecylamino)propan-2-ol?
The IUPAC name of (2S)-1-(9H-carbazol-4-yloxy)-3-(1-piperidin-4-ylhexadecylamino)propan-2-ol (CID 70001402) is (2S)-1-(9H-carbazol-4-yloxy)-3-(1-piperidin-4-ylhexadecylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(9H-carbazol-4-yloxy)-3-(1-piperidin-4-ylhexadecylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(9H-carbazol-4-yloxy)-3-(1-piperidin-4-ylhexadecylamino)propan-2-ol is CCCCCCCCCCCCCCCC(NC[C@H](O)COc1cccc2[nH]c3ccccc3c12)C1CCNCC1.
What is the InChIKey of (2S)-1-(9H-carbazol-4-yloxy)-3-(1-piperidin-4-ylhexadecylamino)propan-2-ol?
The InChIKey is ZGRDATDAWZZPIL-TZYYSAMKSA-N. The full InChI is InChI=1S/C36H57N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-32(29-23-25-37-26-24-29)38-27-30(40)28-41-35-22-17-21-34-36(35)31-18-15-16-20-33(31)39-34/h15-18,20-22,29-30,32,37-40H,2-14,19,23-28H2,1H3/t30-,32?/m0/s1.
What are the key properties of (2S)-1-(9H-carbazol-4-yloxy)-3-(1-piperidin-4-ylhexadecylamino)propan-2-ol?
(2S)-1-(9H-carbazol-4-yloxy)-3-(1-piperidin-4-ylhexadecylamino)propan-2-ol has a molecular weight of 563.87 g/mol, XLogP of 8.50, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(9H-carbazol-4-yloxy)-3-(1-piperidin-4-ylhexadecylamino)propan-2-ol is sourced from PubChem (CID 70001402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).