CID 166543608

C29H50BN5O3 — CID 166543608

IUPAC—
SMILESCC.Cc1cc(N2CCC3(CC(=O)N(C)C3)CC2(C)C)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.[B]C
InChIInChI=1S/C26H41N5O3.C2H6.CH3B/c1-18-10-20(30-9-8-25(14-24(30,5)6)13-21(32)28(7)15-25)27-31(18)19-11-26(12-19)16-29(17-26)22(33)34-23(2,3)4;2*1-2/h10,19H,8-9,11-17H2,1-7H3;1-2H3;1H3
InChIKeyNNMOOHXJIWAMJO-UHFFFAOYSA-N
MW527.56 g/mol
LogP5.22
Rot. Bonds2

About CID 166543608

CID 166543608 (PubChem CID 166543608) has the molecular formula C29H50BN5O3 and a molecular weight of 527.56 g/mol.

Molecular Properties

Compound NameCID 166543608
PubChem CID166543608
Molecular FormulaC29H50BN5O3
Molecular Weight527.56 g/mol
Exact Mass527.40
IUPAC Name—
SMILESCC.Cc1cc(N2CCC3(CC(=O)N(C)C3)CC2(C)C)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.[B]C
InChIInChI=1S/C26H41N5O3.C2H6.CH3B/c1-18-10-20(30-9-8-25(14-24(30,5)6)13-21(32)28(7)15-25)27-31(18)19-11-26(12-19)16-29(17-26)22(33)34-23(2,3)4;2*1-2/h10,19H,8-9,11-17H2,1-7H3;1-2H3;1H3
InChIKeyNNMOOHXJIWAMJO-UHFFFAOYSA-N
XLogP5.22
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[3-(2,2-dimethyl-4-morpholin-4-ylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543539
tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543652
tert-butyl 4-[3-(4,4-diethoxy-2,2-dimethylpiperidin-1-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265121
tert-butyl 4-[3-[(4R)-4-(hydroxymethyl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 166543395
tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543106
tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265058
tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167266333
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167264997
tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900399
tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265962
tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166542614
tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746105

Frequently Asked Questions

What is the IUPAC name of CID 166543608?
The IUPAC name of CID 166543608 (CID 166543608) is not available.
What is the SMILES notation for CID 166543608?
The canonical SMILES for CID 166543608 is CC.Cc1cc(N2CCC3(CC(=O)N(C)C3)CC2(C)C)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.[B]C.
What is the InChIKey of CID 166543608?
The InChIKey is NNMOOHXJIWAMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O3.C2H6.CH3B/c1-18-10-20(30-9-8-25(14-24(30,5)6)13-21(32)28(7)15-25)27-31(18)19-11-26(12-19)16-29(17-26)22(33)34-23(2,3)4;2*1-2/h10,19H,8-9,11-17H2,1-7H3;1-2H3;1H3.
What are the key properties of CID 166543608?
CID 166543608 has a molecular weight of 527.56 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166543608 is sourced from PubChem (CID 166543608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).