CID 169153382

C36H45BN6O2S — CID 169153382

IUPAC—
SMILESCC.[B]c1cc2c(=O)c(CN(Cc3ccnc(OC)c3)C3CCCN(c4ccc(NCC5CC5)nc4)C3)cn3c2c(c1C)SCC3
InChIInChI=1S/C34H39BN6O2S.C2H6/c1-22-29(35)15-28-32-34(22)44-13-12-40(32)19-25(33(28)42)20-41(18-24-9-10-36-31(14-24)43-2)27-4-3-11-39(21-27)26-7-8-30(38-17-26)37-16-23-5-6-23;1-2/h7-10,14-15,17,19,23,27H,3-6,11-13,16,18,20-21H2,1-2H3,(H,37,38);1-2H3
InChIKeyRLQQRZDIQKVTSG-UHFFFAOYSA-N
MW636.68 g/mol
LogP5.53
Rot. Bonds10

About CID 169153382

CID 169153382 (PubChem CID 169153382) has the molecular formula C36H45BN6O2S and a molecular weight of 636.68 g/mol.

Molecular Properties

Compound NameCID 169153382
PubChem CID169153382
Molecular FormulaC36H45BN6O2S
Molecular Weight636.68 g/mol
Exact Mass636.34
IUPAC Name—
SMILESCC.[B]c1cc2c(=O)c(CN(Cc3ccnc(OC)c3)C3CCCN(c4ccc(NCC5CC5)nc4)C3)cn3c2c(c1C)SCC3
InChIInChI=1S/C34H39BN6O2S.C2H6/c1-22-29(35)15-28-32-34(22)44-13-12-40(32)19-25(33(28)42)20-41(18-24-9-10-36-31(14-24)43-2)27-4-3-11-39(21-27)26-7-8-30(38-17-26)37-16-23-5-6-23;1-2/h7-10,14-15,17,19,23,27H,3-6,11-13,16,18,20-21H2,1-2H3,(H,37,38);1-2H3
InChIKeyRLQQRZDIQKVTSG-UHFFFAOYSA-N
XLogP5.53
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.68
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 169153382 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
CID 176762537
7-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-6-[methyl(piperidin-3-yl)amino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 169153261
3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one
CID 169152748
6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
CID 169153180
7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one
CID 155406336
11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-6-hydroxy-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 175930371
11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
CID 170241296
11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-pyridin-4-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 175930395
5-[[11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-methylamino]pentanal
CID 169153214
7-(4-amino-3,3-difluoropiperidin-1-yl)-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one
CID 156752706
6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 176762526
7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1,8-naphthyridin-4-one
CID 155388648

Frequently Asked Questions

What is the IUPAC name of CID 169153382?
The IUPAC name of CID 169153382 (CID 169153382) is not available.
What is the SMILES notation for CID 169153382?
The canonical SMILES for CID 169153382 is CC.[B]c1cc2c(=O)c(CN(Cc3ccnc(OC)c3)C3CCCN(c4ccc(NCC5CC5)nc4)C3)cn3c2c(c1C)SCC3.
What is the InChIKey of CID 169153382?
The InChIKey is RLQQRZDIQKVTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39BN6O2S.C2H6/c1-22-29(35)15-28-32-34(22)44-13-12-40(32)19-25(33(28)42)20-41(18-24-9-10-36-31(14-24)43-2)27-4-3-11-39(21-27)26-7-8-30(38-17-26)37-16-23-5-6-23;1-2/h7-10,14-15,17,19,23,27H,3-6,11-13,16,18,20-21H2,1-2H3,(H,37,38);1-2H3.
What are the key properties of CID 169153382?
CID 169153382 has a molecular weight of 636.68 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169153382 is sourced from PubChem (CID 169153382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).