tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C30H36N8O5 — CID 21088912

IUPACtert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
SMILESCC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)[n+]1[O-])c(=O)n2C
InChIInChI=1S/C30H36N8O5/c1-7-8-16-36-24-25(33-27(36)35-15-11-12-20(17-35)31-28(40)43-30(3,4)5)34(6)29(41)37(26(24)39)18-23-32-22-14-10-9-13-21(22)19(2)38(23)42/h9-10,13-14,20H,11-12,15-18H2,1-6H3,(H,31,40)/t20-/m1/s1
InChIKeyIAKSHMQEBOOHCU-HXUWFJFHSA-N
MW588.67 g/mol
LogP1.95
Rot. Bonds5

About tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 21088912) has the molecular formula C30H36N8O5 and a molecular weight of 588.67 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
PubChem CID21088912
Molecular FormulaC30H36N8O5
Molecular Weight588.67 g/mol
Exact Mass588.28
IUPAC Nametert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
SMILESCC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)[n+]1[O-])c(=O)n2C
InChIInChI=1S/C30H36N8O5/c1-7-8-16-36-24-25(33-27(36)35-15-11-12-20(17-35)31-28(40)43-30(3,4)5)34(6)29(41)37(26(24)39)18-23-32-22-14-10-9-13-21(22)19(2)38(23)42/h9-10,13-14,20H,11-12,15-18H2,1-6H3,(H,31,40)/t20-/m1/s1
InChIKeyIAKSHMQEBOOHCU-HXUWFJFHSA-N
XLogP1.95
TPSA143.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(3-methyl-2-oxidoisoquinolin-2-ium-1-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 21088911
tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
CID 66753264
tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate
CID 68860652
tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
CID 66754373
tert-butyl N-[1-[1-(benzo[c][1,8]naphthyridin-6-ylmethyl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 68603105
tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate
CID 66753947
[2-[[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]phenyl]boronic acid
CID 164595614
tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(3-phenylisoquinolin-1-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
CID 66753745
tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753577
tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(5-cyanoquinolin-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 68858035
2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid
CID 164595559
tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66754305

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 21088912) is tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)[n+]1[O-])c(=O)n2C.
What is the InChIKey of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The InChIKey is IAKSHMQEBOOHCU-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H36N8O5/c1-7-8-16-36-24-25(33-27(36)35-15-11-12-20(17-35)31-28(40)43-30(3,4)5)34(6)29(41)37(26(24)39)18-23-32-22-14-10-9-13-21(22)19(2)38(23)42/h9-10,13-14,20H,11-12,15-18H2,1-6H3,(H,31,40)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 588.67 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 21088912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).