CID 159366463

C75H85BN15O17 — CID 159366463

IUPAC—
SMILESCOC(=O)C1CC(NCc2cc3c(cn2)OCCO3)CCN1CCn1c(=O)cnc2ccc(OC)cc21.COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3C(=O)O)c2c1.COc1ccc2ncc(=O)n(CN3CCC4CC3C(=O)N4Cc3cc4c(cn3)OCCO4)c2c1.[B]
InChIInChI=1S/C26H31N5O6.C25H29N5O6.C24H25N5O5.B/c1-34-19-3-4-20-21(13-19)31(25(32)16-29-20)8-7-30-6-5-17(11-22(30)26(33)35-2)27-14-18-12-23-24(15-28-18)37-10-9-36-23;1-34-18-2-3-19-20(12-18)30(24(31)15-28-19)7-6-29-5-4-16(10-21(29)25(32)33)26-13-17-11-22-23(14-27-17)36-9-8-35-22;1-32-17-2-3-18-19(10-17)29(23(30)12-26-18)14-27-5-4-16-9-20(27)24(31)28(16)13-15-8-21-22(11-25-15)34-7-6-33-21;/h3-4,12-13,15-17,22,27H,5-11,14H2,1-2H3;2-3,11-12,14-16,21,26H,4-10,13H2,1H3,(H,32,33);2-3,8,10-12,16,20H,4-7,9,13-14H2,1H3;
InChIKeyFWMOPVRLBIDKRW-UHFFFAOYSA-N
MW1479.40 g/mol
LogP3.67
Rot. Bonds21

About CID 159366463

CID 159366463 (PubChem CID 159366463) has the molecular formula C75H85BN15O17 and a molecular weight of 1479.40 g/mol.

Molecular Properties

Compound NameCID 159366463
PubChem CID159366463
Molecular FormulaC75H85BN15O17
Molecular Weight1479.40 g/mol
Exact Mass1478.63
IUPAC Name—
SMILESCOC(=O)C1CC(NCc2cc3c(cn2)OCCO3)CCN1CCn1c(=O)cnc2ccc(OC)cc21.COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3C(=O)O)c2c1.COc1ccc2ncc(=O)n(CN3CCC4CC3C(=O)N4Cc3cc4c(cn3)OCCO4)c2c1.[B]
InChIInChI=1S/C26H31N5O6.C25H29N5O6.C24H25N5O5.B/c1-34-19-3-4-20-21(13-19)31(25(32)16-29-20)8-7-30-6-5-17(11-22(30)26(33)35-2)27-14-18-12-23-24(15-28-18)37-10-9-36-23;1-34-18-2-3-19-20(12-18)30(24(31)15-28-19)7-6-29-5-4-16(10-21(29)25(32)33)26-13-17-11-22-23(14-27-17)36-9-8-35-22;1-32-17-2-3-18-19(10-17)29(23(30)12-26-18)14-27-5-4-16-9-20(27)24(31)28(16)13-15-8-21-22(11-25-15)34-7-6-33-21;/h3-4,12-13,15-17,22,27H,5-11,14H2,1-2H3;2-3,11-12,14-16,21,26H,4-10,13H2,1H3,(H,32,33);2-3,8,10-12,16,20H,4-7,9,13-14H2,1H3;
InChIKeyFWMOPVRLBIDKRW-UHFFFAOYSA-N
XLogP3.67
TPSA344.10 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001479.40
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze CID 159366463 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

1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxyquinolin-2-one
CID 11983362
1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinolin-2-one;2,2,2-trifluoroacetic acid
CID 56834757
1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one
CID 59397978
1-[2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]ethyl]-7-methoxyquinoxalin-2-one
CID 146503177
8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one
CID 25024304
1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-1,6-naphthyridin-2-one
CID 56834578
1-[2-[(2S)-2-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]morpholin-4-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
CID 25032544
1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-hydroxycyclohexyl]ethyl]-7-methylquinoxalin-2-one;1-[2-(1-hydroxy-4-oxocyclohexyl)ethyl]-7-methylquinoxalin-2-one
CID 159727194
1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-[3-(7-methoxy-2-oxoquinolin-1-yl)propyl]piperidine-4-carboxylic acid
CID 59398311
1-[2-[4-[(4-ethylphenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one
CID 59398079
1-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-5-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoroquinoxalin-2-one
CID 25030977
2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]piperidin-4-yl]carbamic acid
CID 68809502

Frequently Asked Questions

What is the IUPAC name of CID 159366463?
The IUPAC name of CID 159366463 (CID 159366463) is not available.
What is the SMILES notation for CID 159366463?
The canonical SMILES for CID 159366463 is COC(=O)C1CC(NCc2cc3c(cn2)OCCO3)CCN1CCn1c(=O)cnc2ccc(OC)cc21.COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3C(=O)O)c2c1.COc1ccc2ncc(=O)n(CN3CCC4CC3C(=O)N4Cc3cc4c(cn3)OCCO4)c2c1.[B].
What is the InChIKey of CID 159366463?
The InChIKey is FWMOPVRLBIDKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O6.C25H29N5O6.C24H25N5O5.B/c1-34-19-3-4-20-21(13-19)31(25(32)16-29-20)8-7-30-6-5-17(11-22(30)26(33)35-2)27-14-18-12-23-24(15-28-18)37-10-9-36-23;1-34-18-2-3-19-20(12-18)30(24(31)15-28-19)7-6-29-5-4-16(10-21(29)25(32)33)26-13-17-11-22-23(14-27-17)36-9-8-35-22;1-32-17-2-3-18-19(10-17)29(23(30)12-26-18)14-27-5-4-16-9-20(27)24(31)28(16)13-15-8-21-22(11-25-15)34-7-6-33-21;/h3-4,12-13,15-17,22,27H,5-11,14H2,1-2H3;2-3,11-12,14-16,21,26H,4-10,13H2,1H3,(H,32,33);2-3,8,10-12,16,20H,4-7,9,13-14H2,1H3;.
What are the key properties of CID 159366463?
CID 159366463 has a molecular weight of 1479.40 g/mol, XLogP of 3.67, 21 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159366463 is sourced from PubChem (CID 159366463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).