(2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol

C36H38F2N2O2 — CID 18397456

IUPAC(2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol
SMILESO[C@@H](CCN1CCN(C2c3ccccc3C(F)C(F)c3c(C4CC4)cccc32)CC1)COc1cccc2ccccc12
InChIInChI=1S/C36H38F2N2O2/c37-34-29-10-3-4-11-30(29)36(31-13-6-12-28(25-15-16-25)33(31)35(34)38)40-21-19-39(20-22-40)18-17-26(41)23-42-32-14-5-8-24-7-1-2-9-27(24)32/h1-14,25-26,34-36,41H,15-23H2/t26-,34?,35?,36?/m0/s1
InChIKeyQGHMPLYPOODKIE-XULWAQFCSA-N
MW568.71 g/mol
LogP7.29
Rot. Bonds8

About (2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol

(2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol (PubChem CID 18397456) has the molecular formula C36H38F2N2O2 and a molecular weight of 568.71 g/mol. Its IUPAC name is (2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol.

Molecular Properties

Compound Name(2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol
PubChem CID18397456
Molecular FormulaC36H38F2N2O2
Molecular Weight568.71 g/mol
Exact Mass568.29
IUPAC Name(2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol
SMILESO[C@@H](CCN1CCN(C2c3ccccc3C(F)C(F)c3c(C4CC4)cccc32)CC1)COc1cccc2ccccc12
InChIInChI=1S/C36H38F2N2O2/c37-34-29-10-3-4-11-30(29)36(31-13-6-12-28(25-15-16-25)33(31)35(34)38)40-21-19-39(20-22-40)18-17-26(41)23-42-32-14-5-8-24-7-1-2-9-27(24)32/h1-14,25-26,34-36,41H,15-23H2/t26-,34?,35?,36?/m0/s1
InChIKeyQGHMPLYPOODKIE-XULWAQFCSA-N
XLogP7.29
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol with MolForge

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Related Compounds

4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol
CID 21262582
(2R)-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-phenanthren-1-yloxypropan-2-ol
CID 18397460
4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol
CID 21262598
(2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol
CID 22874414
(2R)-1-naphthalen-1-yloxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol
CID 100856123
(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol;tetrahydrochloride
CID 134159522
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-3-ol
CID 18081673
4-amino-1-naphthalen-1-yloxybutan-2-ol
CID 86215876
(2R)-1-[4-(9,10-dichloro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol;trihydrochloride
CID 67360394
1-naphthalen-1-yloxy-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 14556459
1-[(1-methylpiperidin-4-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 23934706
1-cyclopentyl-3-naphthalen-1-yloxypropan-2-ol
CID 103160605

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol?
The IUPAC name of (2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol (CID 18397456) is (2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol.
What is the SMILES notation for (2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol?
The canonical SMILES for (2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol is O[C@@H](CCN1CCN(C2c3ccccc3C(F)C(F)c3c(C4CC4)cccc32)CC1)COc1cccc2ccccc12.
What is the InChIKey of (2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol?
The InChIKey is QGHMPLYPOODKIE-XULWAQFCSA-N. The full InChI is InChI=1S/C36H38F2N2O2/c37-34-29-10-3-4-11-30(29)36(31-13-6-12-28(25-15-16-25)33(31)35(34)38)40-21-19-39(20-22-40)18-17-26(41)23-42-32-14-5-8-24-7-1-2-9-27(24)32/h1-14,25-26,34-36,41H,15-23H2/t26-,34?,35?,36?/m0/s1.
What are the key properties of (2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol?
(2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol has a molecular weight of 568.71 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol is sourced from PubChem (CID 18397456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).