CID 59558446

C23H25ClN4O3 — CID 59558446

IUPAC—
SMILESCC(C)(C)OC(=O)N1CC2(C1)c1[nH]c3c(c1C(=O)NC21CC1)CCc1cnc(Cl)cc1-3
InChIInChI=1S/C23H25ClN4O3/c1-21(2,3)31-20(30)28-10-22(11-28)18-16(19(29)27-23(22)6-7-23)13-5-4-12-9-25-15(24)8-14(12)17(13)26-18/h8-9,26H,4-7,10-11H2,1-3H3,(H,27,29)
InChIKeyDFWKWOWEAHUUTL-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.59
Rot. Bonds

About CID 59558446

CID 59558446 (PubChem CID 59558446) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol.

Molecular Properties

Compound NameCID 59558446
PubChem CID59558446
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CC2(C1)c1[nH]c3c(c1C(=O)NC21CC1)CCc1cnc(Cl)cc1-3
InChIInChI=1S/C23H25ClN4O3/c1-21(2,3)31-20(30)28-10-22(11-28)18-16(19(29)27-23(22)6-7-23)13-5-4-12-9-25-15(24)8-14(12)17(13)26-18/h8-9,26H,4-7,10-11H2,1-3H3,(H,27,29)
InChIKeyDFWKWOWEAHUUTL-UHFFFAOYSA-N
XLogP3.59
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 158643239
CID 158643239
tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate
CID 59558625
tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 157071595
CID 161180467
CID 161180467
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate
CID 59558571
2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66682592
tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;4-(3-fluorophenyl)spiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one
CID 161229974
tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;4-(3-fluorophenyl)spiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 158742258
tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate
CID 160551578
tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane
CID 159441699
tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196718

Frequently Asked Questions

What is the IUPAC name of CID 59558446?
The IUPAC name of CID 59558446 (CID 59558446) is not available.
What is the SMILES notation for CID 59558446?
The canonical SMILES for CID 59558446 is CC(C)(C)OC(=O)N1CC2(C1)c1[nH]c3c(c1C(=O)NC21CC1)CCc1cnc(Cl)cc1-3.
What is the InChIKey of CID 59558446?
The InChIKey is DFWKWOWEAHUUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-21(2,3)31-20(30)28-10-22(11-28)18-16(19(29)27-23(22)6-7-23)13-5-4-12-9-25-15(24)8-14(12)17(13)26-18/h8-9,26H,4-7,10-11H2,1-3H3,(H,27,29).
What are the key properties of CID 59558446?
CID 59558446 has a molecular weight of 440.93 g/mol, XLogP of 3.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59558446 is sourced from PubChem (CID 59558446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).