CID 174032599

C30H33BN6O2 — CID 174032599

IUPAC—
SMILES[B]c1ccc2c(N3C[C@H](CN4CC5(C4)OCc4cc(N6CC(C)(N)C6)ccc45)O[C@H](C)C3)ccc(C#N)c2n1
InChIInChI=1S/C30H33BN6O2/c1-19-11-36(26-7-3-20(10-32)28-24(26)5-8-27(31)34-28)13-23(39-19)12-35-17-30(18-35)25-6-4-22(9-21(25)14-38-30)37-15-29(2,33)16-37/h3-9,19,23H,11-18,33H2,1-2H3/t19-,23+/m1/s1
InChIKeyPHJPWHMAMICFCI-XXBNENTESA-N
MW520.45 g/mol
LogP1.77
Rot. Bonds4

About CID 174032599

CID 174032599 (PubChem CID 174032599) has the molecular formula C30H33BN6O2 and a molecular weight of 520.45 g/mol.

Molecular Properties

Compound NameCID 174032599
PubChem CID174032599
Molecular FormulaC30H33BN6O2
Molecular Weight520.45 g/mol
Exact Mass520.28
IUPAC Name—
SMILES[B]c1ccc2c(N3C[C@H](CN4CC5(C4)OCc4cc(N6CC(C)(N)C6)ccc45)O[C@H](C)C3)ccc(C#N)c2n1
InChIInChI=1S/C30H33BN6O2/c1-19-11-36(26-7-3-20(10-32)28-24(26)5-8-27(31)34-28)13-23(39-19)12-35-17-30(18-35)25-6-4-22(9-21(25)14-38-30)37-15-29(2,33)16-37/h3-9,19,23H,11-18,33H2,1-2H3/t19-,23+/m1/s1
InChIKeyPHJPWHMAMICFCI-XXBNENTESA-N
XLogP1.77
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 51.77
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 174032573
CID 174032573
5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile
CID 156702807
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,6R)-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007152
5-[(2S,6R)-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006976
5-[(2R,6R)-2-methyl-6-(morpholin-4-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118006463
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-[2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 146275769
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
8-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile
CID 146329690
5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007164
5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081

Frequently Asked Questions

What is the IUPAC name of CID 174032599?
The IUPAC name of CID 174032599 (CID 174032599) is not available.
What is the SMILES notation for CID 174032599?
The canonical SMILES for CID 174032599 is [B]c1ccc2c(N3C[C@H](CN4CC5(C4)OCc4cc(N6CC(C)(N)C6)ccc45)O[C@H](C)C3)ccc(C#N)c2n1.
What is the InChIKey of CID 174032599?
The InChIKey is PHJPWHMAMICFCI-XXBNENTESA-N. The full InChI is InChI=1S/C30H33BN6O2/c1-19-11-36(26-7-3-20(10-32)28-24(26)5-8-27(31)34-28)13-23(39-19)12-35-17-30(18-35)25-6-4-22(9-21(25)14-38-30)37-15-29(2,33)16-37/h3-9,19,23H,11-18,33H2,1-2H3/t19-,23+/m1/s1.
What are the key properties of CID 174032599?
CID 174032599 has a molecular weight of 520.45 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174032599 is sourced from PubChem (CID 174032599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).