2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride

C23H33ClN2O3 — CID 44586944

IUPAC2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride
SMILESCl.NC(=O)COc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C23H32N2O3.ClH/c24-21(26)15-28-18-7-6-17-12-20-23(27)9-2-1-8-22(23,19(17)13-18)10-11-25(20)14-16-4-3-5-16;/h6-7,13,16,20,27H,1-5,8-12,14-15H2,(H2,24,26);1H/t20-,22+,23-;/m1./s1
InChIKeyNDOQJMQVULLVEN-VQAHYBRHSA-N
MW420.98 g/mol
LogP2.95
Rot. Bonds5

About 2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride

2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride (PubChem CID 44586944) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is 2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride
PubChem CID44586944
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC Name2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride
SMILESCl.NC(=O)COc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C23H32N2O3.ClH/c24-21(26)15-28-18-7-6-17-12-20-23(27)9-2-1-8-22(23,19(17)13-18)10-11-25(20)14-16-4-3-5-16;/h6-7,13,16,20,27H,1-5,8-12,14-15H2,(H2,24,26);1H/t20-,22+,23-;/m1./s1
InChIKeyNDOQJMQVULLVEN-VQAHYBRHSA-N
XLogP2.95
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride?
The IUPAC name of 2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride (CID 44586944) is 2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride.
What is the SMILES notation for 2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride?
The canonical SMILES for 2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride is Cl.NC(=O)COc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of 2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride?
The InChIKey is NDOQJMQVULLVEN-VQAHYBRHSA-N. The full InChI is InChI=1S/C23H32N2O3.ClH/c24-21(26)15-28-18-7-6-17-12-20-23(27)9-2-1-8-22(23,19(17)13-18)10-11-25(20)14-16-4-3-5-16;/h6-7,13,16,20,27H,1-5,8-12,14-15H2,(H2,24,26);1H/t20-,22+,23-;/m1./s1.
What are the key properties of 2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride?
2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride has a molecular weight of 420.98 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,9R,10S)-17-(cyclobutylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]acetamide;hydrochloride is sourced from PubChem (CID 44586944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).