2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid

C27H31N3O3 — CID 20592615

IUPAC2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid
SMILESCN(C)c1ccnc(NCCCOc2ccc3c(c2)Cc2ccccc2[C@H](CC(=O)O)C3)c1
InChIInChI=1S/C27H31N3O3/c1-30(2)23-10-12-29-26(18-23)28-11-5-13-33-24-9-8-19-14-22(17-27(31)32)25-7-4-3-6-20(25)15-21(19)16-24/h3-4,6-10,12,16,18,22H,5,11,13-15,17H2,1-2H3,(H,28,29)(H,31,32)/t22-/m0/s1
InChIKeyRDDVTQJLWBWBKZ-QFIPXVFZSA-N
MW445.56 g/mol
LogP4.73
Rot. Bonds9

About 2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid

2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid (PubChem CID 20592615) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid.

Molecular Properties

Compound Name2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid
PubChem CID20592615
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid
SMILESCN(C)c1ccnc(NCCCOc2ccc3c(c2)Cc2ccccc2[C@H](CC(=O)O)C3)c1
InChIInChI=1S/C27H31N3O3/c1-30(2)23-10-12-29-26(18-23)28-11-5-13-33-24-9-8-19-14-22(17-27(31)32)25-7-4-3-6-20(25)15-21(19)16-24/h3-4,6-10,12,16,18,22H,5,11,13-15,17H2,1-2H3,(H,28,29)(H,31,32)/t22-/m0/s1
InChIKeyRDDVTQJLWBWBKZ-QFIPXVFZSA-N
XLogP4.73
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid with MolForge

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Related Compounds

ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate
CID 54315824
2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid
CID 18518291
2-[5-[[(3-iodobenzoyl)amino]methyl]-14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid
CID 90355836
2-[2-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 22632258
2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 66657078
6-[2-[(10-ethyl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl]-N-methylpyridin-2-amine
CID 20620111
[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate
CID 90355720
ethyl 2-[(9S)-14-[3-[(4-ethoxy-1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate
CID 54537881
ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate
CID 151177986
2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid
CID 68558082
methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one
CID 143861417
2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 67019096

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid?
The IUPAC name of 2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid (CID 20592615) is 2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid.
What is the SMILES notation for 2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid?
The canonical SMILES for 2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid is CN(C)c1ccnc(NCCCOc2ccc3c(c2)Cc2ccccc2[C@H](CC(=O)O)C3)c1.
What is the InChIKey of 2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid?
The InChIKey is RDDVTQJLWBWBKZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-30(2)23-10-12-29-26(18-23)28-11-5-13-33-24-9-8-19-14-22(17-27(31)32)25-7-4-3-6-20(25)15-21(19)16-24/h3-4,6-10,12,16,18,22H,5,11,13-15,17H2,1-2H3,(H,28,29)(H,31,32)/t22-/m0/s1.
What are the key properties of 2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid?
2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid has a molecular weight of 445.56 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid is sourced from PubChem (CID 20592615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).