(2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol

C24H28N2O2 — CID 1068907

IUPAC(2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol
SMILESCc1ccc2c(c1)c1c3n2CCN(C[C@H](O)COc2ccccc2)[C@H]3CCC1
InChIInChI=1S/C24H28N2O2/c1-17-10-11-22-21(14-17)20-8-5-9-23-24(20)26(22)13-12-25(23)15-18(27)16-28-19-6-3-2-4-7-19/h2-4,6-7,10-11,14,18,23,27H,5,8-9,12-13,15-16H2,1H3/t18-,23-/m0/s1
InChIKeyKBIFTPPLPSKXQS-MBSDFSHPSA-N
MW376.50 g/mol
LogP4.08
Rot. Bonds5

About (2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol

(2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol (PubChem CID 1068907) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol
PubChem CID1068907
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name(2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol
SMILESCc1ccc2c(c1)c1c3n2CCN(C[C@H](O)COc2ccccc2)[C@H]3CCC1
InChIInChI=1S/C24H28N2O2/c1-17-10-11-22-21(14-17)20-8-5-9-23-24(20)26(22)13-12-25(23)15-18(27)16-28-19-6-3-2-4-7-19/h2-4,6-7,10-11,14,18,23,27H,5,8-9,12-13,15-16H2,1H3/t18-,23-/m0/s1
InChIKeyKBIFTPPLPSKXQS-MBSDFSHPSA-N
XLogP4.08
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol with MolForge

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Related Compounds

(2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol
CID 6552245
(2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenylpropan-2-ol
CID 7011186
1-(azepan-1-yl)-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propan-2-ol
CID 3107869
(2S)-1-(4-ethylpiperazin-1-yl)-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
CID 11899789
(2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol
CID 124767945
1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-one
CID 873090
(2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
CID 6360873
(2R)-1-[2-(diethylamino)ethylamino]-3-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
CID 129440896
[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanesulfonic acid
CID 2246139
(5S)-12-methyl-4-(1-phenylethyl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 135359110
N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine
CID 2840523
6-[(2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867870

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol (CID 1068907) is (2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol is Cc1ccc2c(c1)c1c3n2CCN(C[C@H](O)COc2ccccc2)[C@H]3CCC1.
What is the InChIKey of (2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol?
The InChIKey is KBIFTPPLPSKXQS-MBSDFSHPSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-17-10-11-22-21(14-17)20-8-5-9-23-24(20)26(22)13-12-25(23)15-18(27)16-28-19-6-3-2-4-7-19/h2-4,6-7,10-11,14,18,23,27H,5,8-9,12-13,15-16H2,1H3/t18-,23-/m0/s1.
What are the key properties of (2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol?
(2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol has a molecular weight of 376.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 1068907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).