CID 174032573

C30H33BN6O2 — CID 174032573

IUPAC—
SMILES[B]c1ccc2c(N3C[C@H](CN4CC5(C4)OCc4cc(N6CCNCC6)ccc45)O[C@H](C)C3)ccc(C#N)c2n1
InChIInChI=1S/C30H33BN6O2/c1-20-14-37(27-6-2-21(13-32)29-25(27)4-7-28(31)34-29)16-24(39-20)15-35-18-30(19-35)26-5-3-23(12-22(26)17-38-30)36-10-8-33-9-11-36/h2-7,12,20,24,33H,8-11,14-19H2,1H3/t20-,24+/m1/s1
InChIKeyDIJYBQOEQCCTSF-YKSBVNFPSA-N
MW520.45 g/mol
LogP1.64
Rot. Bonds4

About CID 174032573

CID 174032573 (PubChem CID 174032573) has the molecular formula C30H33BN6O2 and a molecular weight of 520.45 g/mol.

Molecular Properties

Compound NameCID 174032573
PubChem CID174032573
Molecular FormulaC30H33BN6O2
Molecular Weight520.45 g/mol
Exact Mass520.28
IUPAC Name—
SMILES[B]c1ccc2c(N3C[C@H](CN4CC5(C4)OCc4cc(N6CCNCC6)ccc45)O[C@H](C)C3)ccc(C#N)c2n1
InChIInChI=1S/C30H33BN6O2/c1-20-14-37(27-6-2-21(13-32)29-25(27)4-7-28(31)34-29)16-24(39-20)15-35-18-30(19-35)26-5-3-23(12-22(26)17-38-30)36-10-8-33-9-11-36/h2-7,12,20,24,33H,8-11,14-19H2,1H3/t20-,24+/m1/s1
InChIKeyDIJYBQOEQCCTSF-YKSBVNFPSA-N
XLogP1.64
TPSA76.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 174032599
CID 174032599
7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile
CID 146442895
5-[(2R,6S)-2-methyl-6-[[8-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146275872
5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146442931
5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081
4-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 146442918
5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 146275710
5-[(2R,6R)-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007152
ethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate
CID 146442913
5-[2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 146275769
CID 174090514
CID 174090514
5-[(2S,6R)-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006976

Frequently Asked Questions

What is the IUPAC name of CID 174032573?
The IUPAC name of CID 174032573 (CID 174032573) is not available.
What is the SMILES notation for CID 174032573?
The canonical SMILES for CID 174032573 is [B]c1ccc2c(N3C[C@H](CN4CC5(C4)OCc4cc(N6CCNCC6)ccc45)O[C@H](C)C3)ccc(C#N)c2n1.
What is the InChIKey of CID 174032573?
The InChIKey is DIJYBQOEQCCTSF-YKSBVNFPSA-N. The full InChI is InChI=1S/C30H33BN6O2/c1-20-14-37(27-6-2-21(13-32)29-25(27)4-7-28(31)34-29)16-24(39-20)15-35-18-30(19-35)26-5-3-23(12-22(26)17-38-30)36-10-8-33-9-11-36/h2-7,12,20,24,33H,8-11,14-19H2,1H3/t20-,24+/m1/s1.
What are the key properties of CID 174032573?
CID 174032573 has a molecular weight of 520.45 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174032573 is sourced from PubChem (CID 174032573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).