tert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate

C34H45N7O5 — CID 151833353

IUPACtert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate
SMILESCn1nccc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIInChI=1S/C34H45N7O5/c1-32(2,3)46-31(44)38-18-19-41(28(21-38)25-10-6-5-7-11-25)30(43)39-17-15-34(45,33(22-39)13-8-9-14-33)23-40-24-35-26(20-29(40)42)27-12-16-36-37(27)4/h5-7,10-12,16,20,24,28,45H,8-9,13-15,17-19,21-23H2,1-4H3/t28-,34+/m0/s1
InChIKeySFDDWVLXPBETRU-IPZQJPLYSA-N
MW631.78 g/mol
LogP4.05
Rot. Bonds4

About tert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate

tert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate (PubChem CID 151833353) has the molecular formula C34H45N7O5 and a molecular weight of 631.78 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate
PubChem CID151833353
Molecular FormulaC34H45N7O5
Molecular Weight631.78 g/mol
Exact Mass631.35
IUPAC Nametert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate
SMILESCn1nccc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIInChI=1S/C34H45N7O5/c1-32(2,3)46-31(44)38-18-19-41(28(21-38)25-10-6-5-7-11-25)30(43)39-17-15-34(45,33(22-39)13-8-9-14-33)23-40-24-35-26(20-29(40)42)27-12-16-36-37(27)4/h5-7,10-12,16,20,24,28,45H,8-9,13-15,17-19,21-23H2,1-4H3/t28-,34+/m0/s1
InChIKeySFDDWVLXPBETRU-IPZQJPLYSA-N
XLogP4.05
TPSA126.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.78
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate
CID 150904161
4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
CID 139370605
tert-butyl (10R)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 165141849
3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid
CID 139370474
4-[10-hydroxy-10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
CID 139370569
(3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
CID 139369972
3-[[7-[(2S,4S)-4-amino-2-phenylpiperidine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627595
tert-butyl 10-hydroxy-10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 151381307
3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one
CID 146627488
6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
CID 146670914
3-[[(10S)-7-[2-(3,4-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627507
6-(2,3-dihydro-1-benzofuran-6-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
CID 146627530

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate (CID 151833353) is tert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate is Cn1nccc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3c3ccccc3)CC23CCCC3)cn1.
What is the InChIKey of tert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate?
The InChIKey is SFDDWVLXPBETRU-IPZQJPLYSA-N. The full InChI is InChI=1S/C34H45N7O5/c1-32(2,3)46-31(44)38-18-19-41(28(21-38)25-10-6-5-7-11-25)30(43)39-17-15-34(45,33(22-39)13-8-9-14-33)23-40-24-35-26(20-29(40)42)27-12-16-36-37(27)4/h5-7,10-12,16,20,24,28,45H,8-9,13-15,17-19,21-23H2,1-4H3/t28-,34+/m0/s1.
What are the key properties of tert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate has a molecular weight of 631.78 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 151833353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).